(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

C23H36O3 — CID 157184373

IUPAC(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
SMILESC[C@H]1CC[C@@]2(C)[C@H](C1)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H36O3/c1-13-8-10-22(4)15-9-11-23(5)14(6-7-17(23)24)18(15)20-19(16(22)12-13)25-21(2,3)26-20/h13-16,18-20H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19+,20+,22+,23-/m0/s1
InChIKeyFASXJVVHIBSCNO-MPCMJXLLSA-N
MW360.54 g/mol
LogP4.97
Rot. Bonds

About (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

(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 (PubChem CID 157184373) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157184373
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(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
SMILESC[C@H]1CC[C@@]2(C)[C@H](C1)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H36O3/c1-13-8-10-22(4)15-9-11-23(5)14(6-7-17(23)24)18(15)20-19(16(22)12-13)25-21(2,3)26-20/h13-16,18-20H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19+,20+,22+,23-/m0/s1
InChIKeyFASXJVVHIBSCNO-MPCMJXLLSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
CID 130376997
(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
(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 160533939
(8R,9R,10S,13S,14S)-7-chloro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 57254026
lithium;oxolane;(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;bis((2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-17-pyridin-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol);2H-pyridin-2-ide;(2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-17-pyridin-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane-9,17-diol;(3S,5S,6R,7R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-17-pyridin-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
CID 161033154
[(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
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
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(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
(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 71216016
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@]2(C)[C@H](C1)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is FASXJVVHIBSCNO-MPCMJXLLSA-N. The full InChI is InChI=1S/C23H36O3/c1-13-8-10-22(4)15-9-11-23(5)14(6-7-17(23)24)18(15)20-19(16(22)12-13)25-21(2,3)26-20/h13-16,18-20H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19+,20+,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.54 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157184373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).