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

C18H28O3 — CID 70187088

IUPAC(5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O)CCC(C)C32)OC1=O
InChIInChI=1S/C18H28O3/c1-10-4-7-16(19)15-6-5-14(17(10)15)11(2)8-13-9-12(3)18(20)21-13/h10-11,13-17,19H,3-9H2,1-2H3/t10?,11-,13+,14-,15?,16?,17?/m1/s1
InChIKeyWHLOBPXJYKHKCW-VWSGOGLISA-N
MW292.42 g/mol
LogP3.32
Rot. Bonds3

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

(5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one (PubChem CID 70187088) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
PubChem CID70187088
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O)CCC(C)C32)OC1=O
InChIInChI=1S/C18H28O3/c1-10-4-7-16(19)15-6-5-14(17(10)15)11(2)8-13-9-12(3)18(20)21-13/h10-11,13-17,19H,3-9H2,1-2H3/t10?,11-,13+,14-,15?,16?,17?/m1/s1
InChIKeyWHLOBPXJYKHKCW-VWSGOGLISA-N
XLogP3.32
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 ≤ 53.32
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,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one (CID 70187088) is (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one is C=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O)CCC(C)C32)OC1=O.
What is the InChIKey of (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one?
The InChIKey is WHLOBPXJYKHKCW-VWSGOGLISA-N. The full InChI is InChI=1S/C18H28O3/c1-10-4-7-16(19)15-6-5-14(17(10)15)11(2)8-13-9-12(3)18(20)21-13/h10-11,13-17,19H,3-9H2,1-2H3/t10?,11-,13+,14-,15?,16?,17?/m1/s1.
What are the key properties of (5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one?
(5S)-5-[(2R)-2-[(1R,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.32, 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,7R)-4-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 70187088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).