(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one

C21H28O2 — CID 59976898

IUPAC(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one
SMILESCCC1=CCC2C3CC4OC[C@@]5(CCC(=O)C=C45)C3CC[C@]12C
InChIInChI=1S/C21H28O2/c1-3-13-4-5-16-15-11-19-18-10-14(22)6-9-21(18,12-23-19)17(15)7-8-20(13,16)2/h4,10,15-17,19H,3,5-9,11-12H2,1-2H3/t15?,16?,17?,19?,20-,21+/m1/s1
InChIKeyFIMUQGASVOEELU-DIYKHMMLSA-N
MW312.45 g/mol
LogP4.45
Rot. Bonds1

About (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one

(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one (PubChem CID 59976898) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one.

Molecular Properties

Compound Name(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one
PubChem CID59976898
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one
SMILESCCC1=CCC2C3CC4OC[C@@]5(CCC(=O)C=C45)C3CC[C@]12C
InChIInChI=1S/C21H28O2/c1-3-13-4-5-16-15-11-19-18-10-14(22)6-9-21(18,12-23-19)17(15)7-8-20(13,16)2/h4,10,15-17,19H,3,5-9,11-12H2,1-2H3/t15?,16?,17?,19?,20-,21+/m1/s1
InChIKeyFIMUQGASVOEELU-DIYKHMMLSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(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
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
[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
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 20713803
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331119
(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
CID 69133043
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one?
The IUPAC name of (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) is (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one.
What is the SMILES notation for (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one?
The canonical SMILES for (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one is CCC1=CCC2C3CC4OC[C@@]5(CCC(=O)C=C45)C3CC[C@]12C.
What is the InChIKey of (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one?
The InChIKey is FIMUQGASVOEELU-DIYKHMMLSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-13-4-5-16-15-11-19-18-10-14(22)6-9-21(18,12-23-19)17(15)7-8-20(13,16)2/h4,10,15-17,19H,3,5-9,11-12H2,1-2H3/t15?,16?,17?,19?,20-,21+/m1/s1.
What are the key properties of (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one?
(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one has a molecular weight of 312.45 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one is sourced from PubChem (CID 59976898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).