(1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione

C20H24O3 — CID 22858691

IUPAC(1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)[C@H]5COC[C@@]43C5)[C@@H]1CCC2=O
InChIInChI=1S/C20H24O3/c1-19-7-6-16-14(15(19)4-5-18(19)22)3-2-13-8-17(21)12-9-20(13,16)11-23-10-12/h2-3,8,12,14-16H,4-7,9-11H2,1H3/t12-,14+,15+,16+,19+,20+/m1/s1
InChIKeyWUSNRXIUZFFNJK-IZCSWSHDSA-N
MW312.41 g/mol
LogP3.10
Rot. Bonds

About (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione

(1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione (PubChem CID 22858691) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione.

Molecular Properties

Compound Name(1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione
PubChem CID22858691
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)[C@H]5COC[C@@]43C5)[C@@H]1CCC2=O
InChIInChI=1S/C20H24O3/c1-19-7-6-16-14(15(19)4-5-18(19)22)3-2-13-8-17(21)12-9-20(13,16)11-23-10-12/h2-3,8,12,14-16H,4-7,9-11H2,1H3/t12-,14+,15+,16+,19+,20+/m1/s1
InChIKeyWUSNRXIUZFFNJK-IZCSWSHDSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione with MolForge

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Related Compounds

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CID 163014958
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57041810
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione
CID 70213768
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CID 86307677
(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 583604
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
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CID 86749359
(1S,2S,5S,6S,9R,12R,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-diene-8,16-dione
CID 162844626
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione?
The IUPAC name of (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione (CID 22858691) is (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione.
What is the SMILES notation for (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione?
The canonical SMILES for (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione is C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)[C@H]5COC[C@@]43C5)[C@@H]1CCC2=O.
What is the InChIKey of (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione?
The InChIKey is WUSNRXIUZFFNJK-IZCSWSHDSA-N. The full InChI is InChI=1S/C20H24O3/c1-19-7-6-16-14(15(19)4-5-18(19)22)3-2-13-8-17(21)12-9-20(13,16)11-23-10-12/h2-3,8,12,14-16H,4-7,9-11H2,1H3/t12-,14+,15+,16+,19+,20+/m1/s1.
What are the key properties of (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione?
(1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione has a molecular weight of 312.41 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9S,10R,16R)-5-methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icosa-11,13-diene-6,15-dione is sourced from PubChem (CID 22858691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).