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

C15H24O2 — CID 14414551

IUPAC(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-8(2)11-6-5-9(3)12-7-13(17)14(10(4)16)15(11)12/h8,10-12,14-16H,3,5-7H2,1-2,4H3/t10-,11-,12-,14-,15-/m0/s1
InChIKeyQHULNVGBGHEMKS-YLXLXVFQSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds2

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

(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one (PubChem CID 14414551) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,3aS,4S,7aR)-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,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
PubChem CID14414551
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-8(2)11-6-5-9(3)12-7-13(17)14(10(4)16)15(11)12/h8,10-12,14-16H,3,5-7H2,1-2,4H3/t10-,11-,12-,14-,15-/m0/s1
InChIKeyQHULNVGBGHEMKS-YLXLXVFQSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,7aR)-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,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one (CID 14414551) is (3S,3aS,4S,7aR)-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,7aR)-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,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one is C=C1CC[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,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The InChIKey is QHULNVGBGHEMKS-YLXLXVFQSA-N. The full InChI is InChI=1S/C15H24O2/c1-8(2)11-6-5-9(3)12-7-13(17)14(10(4)16)15(11)12/h8,10-12,14-16H,3,5-7H2,1-2,4H3/t10-,11-,12-,14-,15-/m0/s1.
What are the key properties of (3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
(3S,3aS,4S,7aR)-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 236.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,7aR)-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 14414551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).