(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol

C34H66O5Si2 — CID 10930122

IUPAC(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O2)O1
InChIInChI=1S/C34H66O5Si2/c1-17-24(4)30(35)25(5)18-19-27-20-28(38-40(13,14)32(7,8)9)21-34(36-27)22-29(26(6)31(37-34)23(2)3)39-41(15,16)33(10,11)12/h17-18,23-24,26-31,35H,1,19-22H2,2-16H3/b25-18+/t24-,26-,27+,28-,29-,30-,31+,34-/m0/s1
InChIKeyBQBNKLHPKJHKSG-ZVEZFDAVSA-N
MW611.07 g/mol
LogP9.24
Rot. Bonds10

About (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol

(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol (PubChem CID 10930122) has the molecular formula C34H66O5Si2 and a molecular weight of 611.07 g/mol. Its IUPAC name is (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol
PubChem CID10930122
Molecular FormulaC34H66O5Si2
Molecular Weight611.07 g/mol
Exact Mass610.44
IUPAC Name(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O2)O1
InChIInChI=1S/C34H66O5Si2/c1-17-24(4)30(35)25(5)18-19-27-20-28(38-40(13,14)32(7,8)9)21-34(36-27)22-29(26(6)31(37-34)23(2)3)39-41(15,16)33(10,11)12/h17-18,23-24,26-31,35H,1,19-22H2,2-16H3/b25-18+/t24-,26-,27+,28-,29-,30-,31+,34-/m0/s1
InChIKeyBQBNKLHPKJHKSG-ZVEZFDAVSA-N
XLogP9.24
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.07
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol with MolForge

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Related Compounds

Northern aglycone
CID 44564522
(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 11365849
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
tert-butyl-dimethyl-[(E,2S)-6-methyl-1-[(1R,5S,6R)-6-methyl-2,9-dioxabicyclo[3.3.1]nonan-1-yl]hept-3-en-2-yl]oxysilane
CID 134850483
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
CID 134974664
(E)-3-methoxy-2,4-dimethyl-6-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)hept-5-en-1-ol
CID 134974811
(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
CID 138977253

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol?
The IUPAC name of (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol (CID 10930122) is (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol.
What is the SMILES notation for (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol?
The canonical SMILES for (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol is C=C[C@H](C)[C@H](O)/C(C)=C/C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O2)O1.
What is the InChIKey of (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol?
The InChIKey is BQBNKLHPKJHKSG-ZVEZFDAVSA-N. The full InChI is InChI=1S/C34H66O5Si2/c1-17-24(4)30(35)25(5)18-19-27-20-28(38-40(13,14)32(7,8)9)21-34(36-27)22-29(26(6)31(37-34)23(2)3)39-41(15,16)33(10,11)12/h17-18,23-24,26-31,35H,1,19-22H2,2-16H3/b25-18+/t24-,26-,27+,28-,29-,30-,31+,34-/m0/s1.
What are the key properties of (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol?
(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol has a molecular weight of 611.07 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol is sourced from PubChem (CID 10930122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).