(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

C21H26O3 — CID 162844626

IUPAC(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
SMILESC[C@@H]1OC(=O)[C@]23CC[C@@H]4[C@H](C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H26O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3-4,11-12,15-18H,5-10H2,1-2H3/t12-,15-,16+,17+,18-,20-,21-/m0/s1
InChIKeyDPEMEBIQNFZDCA-YLPKHIQUSA-N
MW326.44 g/mol
LogP3.84
Rot. Bonds

About (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

(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 (PubChem CID 162844626) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162844626
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(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
SMILESC[C@@H]1OC(=O)[C@]23CC[C@@H]4[C@H](C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H26O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3-4,11-12,15-18H,5-10H2,1-2H3/t12-,15-,16+,17+,18-,20-,21-/m0/s1
InChIKeyDPEMEBIQNFZDCA-YLPKHIQUSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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CID 163014958
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
CID 15340860
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 67975988
(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
(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,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
(8S,9S,10R,13S,14S)-13-ethyl-10-methyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 141222018

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OC(=O)[C@]23CC[C@@H]4[C@H](C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (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?
The InChIKey is DPEMEBIQNFZDCA-YLPKHIQUSA-N. The full InChI is InChI=1S/C21H26O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3-4,11-12,15-18H,5-10H2,1-2H3/t12-,15-,16+,17+,18-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 326.44 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162844626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).