(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one

C18H28O3 — CID 70187163

IUPAC(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O)CCC[C@]32C)OC1=O
InChIInChI=1S/C18H28O3/c1-11(9-13-10-12(2)17(20)21-13)14-6-7-15-16(19)5-4-8-18(14,15)3/h11,13-16,19H,2,4-10H2,1,3H3/t11-,13+,14-,15?,16?,18+/m1/s1
InChIKeyVXGJCBWCWLQWSO-FFRUTMRDSA-N
MW292.42 g/mol
LogP3.46
Rot. Bonds3

About (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one

(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one (PubChem CID 70187163) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
PubChem CID70187163
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O)CCC[C@]32C)OC1=O
InChIInChI=1S/C18H28O3/c1-11(9-13-10-12(2)17(20)21-13)14-6-7-15-16(19)5-4-8-18(14,15)3/h11,13-16,19H,2,4-10H2,1,3H3/t11-,13+,14-,15?,16?,18+/m1/s1
InChIKeyVXGJCBWCWLQWSO-FFRUTMRDSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one with MolForge

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Related Compounds

(5S)-5-[(2R)-2-[(1R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70221018
(5R)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70221028
(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70221015
(5S)-5-[(2R)-2-[(1R)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187172
(5S)-5-[(2R)-2-[(4E)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 24882414
(5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 11611620
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 11684760
(5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 11409441
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
(1R,7aR)-1-[(2R)-1-[(1S,4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57082668
5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one
CID 90765227

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one (CID 70187163) is (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one is C=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O)CCC[C@]32C)OC1=O.
What is the InChIKey of (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
The InChIKey is VXGJCBWCWLQWSO-FFRUTMRDSA-N. The full InChI is InChI=1S/C18H28O3/c1-11(9-13-10-12(2)17(20)21-13)14-6-7-15-16(19)5-4-8-18(14,15)3/h11,13-16,19H,2,4-10H2,1,3H3/t11-,13+,14-,15?,16?,18+/m1/s1.
What are the key properties of (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 70187163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).