(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C62H102O13Si — CID 102302713

IUPAC(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESC=CCC(O)[C@@]1(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CCC(COCOC)=C[C@@H]1[C@@H]1O[C@]2(C[C@H]3CCC[C@]4(CC[C@@]5(O[C@H](CC(O)C=C)CC[C@@]5(C)OCCc5ccc(OC)cc5)O4)O3)C[C@@H](C)[C@@H](O)[C@H]1O2
InChIInChI=1S/C62H102O13Si/c1-15-18-54(64)59(35-44(9)46(11)38-70-76(41(3)4,42(5)6)43(7)8)29-24-48(39-68-40-66-13)33-53(59)56-57-55(65)45(10)36-61(73-56,74-57)37-52-19-17-27-60(71-52)30-31-62(75-60)58(12,28-25-51(72-62)34-49(63)16-2)69-32-26-47-20-22-50(67-14)23-21-47/h15-16,20-23,33,41-46,49,51-57,63-65H,1-2,17-19,24-32,34-40H2,3-14H3/t44-,45+,46-,49?,51-,52+,53+,54?,55+,56-,57+,58+,59+,60-,61+,62+/m0/s1
InChIKeyMBEXYYNVAAWEGL-XJPVTUGPSA-N
MW1083.57 g/mol
LogP11.91
Rot. Bonds27

About (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 102302713) has the molecular formula C62H102O13Si and a molecular weight of 1083.57 g/mol. Its IUPAC name is (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID102302713
Molecular FormulaC62H102O13Si
Molecular Weight1083.57 g/mol
Exact Mass1082.71
IUPAC Name(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESC=CCC(O)[C@@]1(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CCC(COCOC)=C[C@@H]1[C@@H]1O[C@]2(C[C@H]3CCC[C@]4(CC[C@@]5(O[C@H](CC(O)C=C)CC[C@@]5(C)OCCc5ccc(OC)cc5)O4)O3)C[C@@H](C)[C@@H](O)[C@H]1O2
InChIInChI=1S/C62H102O13Si/c1-15-18-54(64)59(35-44(9)46(11)38-70-76(41(3)4,42(5)6)43(7)8)29-24-48(39-68-40-66-13)33-53(59)56-57-55(65)45(10)36-61(73-56,74-57)37-52-19-17-27-60(71-52)30-31-62(75-60)58(12,28-25-51(72-62)34-49(63)16-2)69-32-26-47-20-22-50(67-14)23-21-47/h15-16,20-23,33,41-46,49,51-57,63-65H,1-2,17-19,24-32,34-40H2,3-14H3/t44-,45+,46-,49?,51-,52+,53+,54?,55+,56-,57+,58+,59+,60-,61+,62+/m0/s1
InChIKeyMBEXYYNVAAWEGL-XJPVTUGPSA-N
XLogP11.91
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.57
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
CID 10855004
tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
CID 101227890
(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one
CID 53483806
tert-butyl-[[(1R,2S)-2-[(4S,5S,6R)-2,2-dimethyl-6-prop-1-en-2-yl-5-triethylsilyloxy-1,3-dioxan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]methoxy]-dimethylsilane
CID 11354872
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxymethoxymethyl]-4-tri(propan-2-yl)silyloxyhept-6-en-2-ol
CID 10552181
(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile
CID 101411245
(3S,4R,5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-triethylsilyloxyhept-1-en-3-ol
CID 10672851
(E,2R,3R,6S,7S,8R,9S,10S)-11-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,6,8,10-tetramethyl-9-phenylmethoxy-1-tri(propan-2-yl)silyloxyundec-4-en-3-ol
CID 53494607
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-24-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-21-[(2S,3R)-4-hydroxy-2,3-dimethylbutyl]-11,30-dimethyl-16-methylidene-29-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 24851040
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol
CID 24970366

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 102302713) is (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol is C=CCC(O)[C@@]1(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CCC(COCOC)=C[C@@H]1[C@@H]1O[C@]2(C[C@H]3CCC[C@]4(CC[C@@]5(O[C@H](CC(O)C=C)CC[C@@]5(C)OCCc5ccc(OC)cc5)O4)O3)C[C@@H](C)[C@@H](O)[C@H]1O2.
What is the InChIKey of (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is MBEXYYNVAAWEGL-XJPVTUGPSA-N. The full InChI is InChI=1S/C62H102O13Si/c1-15-18-54(64)59(35-44(9)46(11)38-70-76(41(3)4,42(5)6)43(7)8)29-24-48(39-68-40-66-13)33-53(59)56-57-55(65)45(10)36-61(73-56,74-57)37-52-19-17-27-60(71-52)30-31-62(75-60)58(12,28-25-51(72-62)34-49(63)16-2)69-32-26-47-20-22-50(67-14)23-21-47/h15-16,20-23,33,41-46,49,51-57,63-65H,1-2,17-19,24-32,34-40H2,3-14H3/t44-,45+,46-,49?,51-,52+,53+,54?,55+,56-,57+,58+,59+,60-,61+,62+/m0/s1.
What are the key properties of (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 1083.57 g/mol, XLogP of 11.91, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 102302713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).