(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

C18H26O3 — CID 70187172

IUPAC(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
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(=O)CCCC32C)OC1=O
InChIInChI=1S/C18H26O3/c1-11(9-13-10-12(2)17(20)21-13)14-6-7-15-16(19)5-4-8-18(14,15)3/h11,13-15H,2,4-10H2,1,3H3/t11-,13+,14-,15?,18?/m1/s1
InChIKeyAQRRLSZXZCNTED-WMEBNPGQSA-N
MW290.40 g/mol
LogP3.67
Rot. Bonds3

About (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

(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 (PubChem CID 70187172) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70187172
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(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
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(=O)CCCC32C)OC1=O
InChIInChI=1S/C18H26O3/c1-11(9-13-10-12(2)17(20)21-13)14-6-7-15-16(19)5-4-8-18(14,15)3/h11,13-15H,2,4-10H2,1,3H3/t11-,13+,14-,15?,18?/m1/s1
InChIKeyAQRRLSZXZCNTED-WMEBNPGQSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,5S)-5-[(2R)-2-[(1R,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70187085
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(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
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
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
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)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(=O)CCCC32C)OC1=O.
What is the InChIKey of (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?
The InChIKey is AQRRLSZXZCNTED-WMEBNPGQSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(9-13-10-12(2)17(20)21-13)14-6-7-15-16(19)5-4-8-18(14,15)3/h11,13-15H,2,4-10H2,1,3H3/t11-,13+,14-,15?,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 290.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70187172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).