methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate

C25H38O5 — CID 58700679

IUPACmethyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31
InChIInChI=1S/C25H38O5/c1-23(2)29-21-18-13-15(26)8-10-25(18,4)17-9-11-24(3)14(12-19(27)28-5)6-7-16(24)20(17)22(21)30-23/h12,15-18,20-22,26H,6-11,13H2,1-5H3/b14-12+/t15-,16?,17?,18?,20?,21+,22+,24+,25+/m0/s1
InChIKeyGBYNSICYOYJJKG-PVOODQIKSA-N
MW418.57 g/mol
LogP4.23
Rot. Bonds1

About methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate

methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate (PubChem CID 58700679) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
PubChem CID58700679
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Namemethyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31
InChIInChI=1S/C25H38O5/c1-23(2)29-21-18-13-15(26)8-10-25(18,4)17-9-11-24(3)14(12-19(27)28-5)6-7-16(24)20(17)22(21)30-23/h12,15-18,20-22,26H,6-11,13H2,1-5H3/b14-12+/t15-,16?,17?,18?,20?,21+,22+,24+,25+/m0/s1
InChIKeyGBYNSICYOYJJKG-PVOODQIKSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate with MolForge

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Related Compounds

(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 129044813
[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 159988918
(2R,6R,9S,12R,16S,17Z)-9-azido-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane;(2R,6R,9R,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;[(2R,6R,9R,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate;[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] methanesulfonate
CID 160959719
1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 161341954
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
CID 160533938
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(1R,2R,5'R,6R,7S,9S,12R,13S,16S,17R,18S,19R,21S,23S)-4,4,5',12,16,18-hexamethylspiro[3,5,20-trioxahexacyclo[11.10.0.02,6.07,12.016,23.017,21]tricosane-19,2'-oxane]-9-ol
CID 162392852
(2R,6R,9R,12R,16S,17E)-9-azido-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane;tert-butyl-[[(2R,6R,9S,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9R,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-amine;(2R,6R,9S,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 158024078

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate (CID 58700679) is methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate is COC(=O)/C=C1\CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31.
What is the InChIKey of methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate?
The InChIKey is GBYNSICYOYJJKG-PVOODQIKSA-N. The full InChI is InChI=1S/C25H38O5/c1-23(2)29-21-18-13-15(26)8-10-25(18,4)17-9-11-24(3)14(12-19(27)28-5)6-7-16(24)20(17)22(21)30-23/h12,15-18,20-22,26H,6-11,13H2,1-5H3/b14-12+/t15-,16?,17?,18?,20?,21+,22+,24+,25+/m0/s1.
What are the key properties of methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate?
methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate has a molecular weight of 418.57 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate is sourced from PubChem (CID 58700679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).