(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one

C15H24O3 — CID 163048352

IUPAC(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
SMILESC=C1[C@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-7(2)10-5-12(17)8(3)11-6-13(18)14(9(4)16)15(10)11/h7,9-12,14-17H,3,5-6H2,1-2,4H3/t9-,10-,11-,12+,14-,15-/m0/s1
InChIKeyNZWVZCYBBOPPOD-LOVAHEPDSA-N
MW252.35 g/mol
LogP1.78
Rot. Bonds2

About (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one

(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one (PubChem CID 163048352) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
PubChem CID163048352
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
SMILESC=C1[C@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-7(2)10-5-12(17)8(3)11-6-13(18)14(9(4)16)15(10)11/h7,9-12,14-17H,3,5-6H2,1-2,4H3/t9-,10-,11-,12+,14-,15-/m0/s1
InChIKeyNZWVZCYBBOPPOD-LOVAHEPDSA-N
XLogP1.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The IUPAC name of (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one (CID 163048352) is (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one.
What is the SMILES notation for (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The canonical SMILES for (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one is C=C1[C@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12.
What is the InChIKey of (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The InChIKey is NZWVZCYBBOPPOD-LOVAHEPDSA-N. The full InChI is InChI=1S/C15H24O3/c1-7(2)10-5-12(17)8(3)11-6-13(18)14(9(4)16)15(10)11/h7,9-12,14-17H,3,5-6H2,1-2,4H3/t9-,10-,11-,12+,14-,15-/m0/s1.
What are the key properties of (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one has a molecular weight of 252.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one is sourced from PubChem (CID 163048352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).