(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

C19H26O2 — CID 70583891

IUPAC(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C[C@H]3OC[C@@]4(CCC(=O)C=C34)[C@H]1CC2
InChIInChI=1S/C19H26O2/c1-18-6-2-3-14(18)13-10-17-16-9-12(20)4-8-19(16,11-21-17)15(13)5-7-18/h9,13-15,17H,2-8,10-11H2,1H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChIKeyDXVWTYDPQVPFGK-KCZNZURUSA-N
MW286.41 g/mol
LogP3.90
Rot. Bonds

About (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (PubChem CID 70583891) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.

Molecular Properties

Compound Name(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
PubChem CID70583891
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C[C@H]3OC[C@@]4(CCC(=O)C=C34)[C@H]1CC2
InChIInChI=1S/C19H26O2/c1-18-6-2-3-14(18)13-10-17-16-9-12(20)4-8-19(16,11-21-17)15(13)5-7-18/h9,13-15,17H,2-8,10-11H2,1H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChIKeyDXVWTYDPQVPFGK-KCZNZURUSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one with MolForge

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Related Compounds

(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 59977036
(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one
CID 59976898
[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate
CID 89329748
6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713795
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 12769530
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
CID 68913225
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The IUPAC name of (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (CID 70583891) is (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.
What is the SMILES notation for (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The canonical SMILES for (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is C[C@@]12CCC[C@H]1[C@@H]1C[C@H]3OC[C@@]4(CCC(=O)C=C34)[C@H]1CC2.
What is the InChIKey of (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The InChIKey is DXVWTYDPQVPFGK-KCZNZURUSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-6-2-3-14(18)13-10-17-16-9-12(20)4-8-19(16,11-21-17)15(13)5-7-18/h9,13-15,17H,2-8,10-11H2,1H3/t13-,14-,15-,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one has a molecular weight of 286.41 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is sourced from PubChem (CID 70583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).