(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one

C21H28O2 — CID 154086377

IUPAC(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
SMILESC=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H28O2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h11,16-19H,1,3-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyUFUFZIUHQSFUHG-OFELHODLSA-N
MW312.45 g/mol
LogP4.66
Rot. Bonds

About (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one

(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one (PubChem CID 154086377) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
PubChem CID154086377
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
SMILESC=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H28O2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h11,16-19H,1,3-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyUFUFZIUHQSFUHG-OFELHODLSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
CID 4172045
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872216
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
The IUPAC name of (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one (CID 154086377) is (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one.
What is the SMILES notation for (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
The canonical SMILES for (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one is C=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
The InChIKey is UFUFZIUHQSFUHG-OFELHODLSA-N. The full InChI is InChI=1S/C21H28O2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h11,16-19H,1,3-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one has a molecular weight of 312.45 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one is sourced from PubChem (CID 154086377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).