(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

C12H18O2 — CID 134930765

IUPAC(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESC=CC[C@@]12C(=O)CCC[C@@H]1CCC2O
InChIInChI=1S/C12H18O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9,11,14H,1,3-8H2/t9-,11?,12+/m1/s1
InChIKeyKZURSZPYIWZEOQ-DGHCKJRHSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds2

About (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (PubChem CID 134930765) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
PubChem CID134930765
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESC=CC[C@@]12C(=O)CCC[C@@H]1CCC2O
InChIInChI=1S/C12H18O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9,11,14H,1,3-8H2/t9-,11?,12+/m1/s1
InChIKeyKZURSZPYIWZEOQ-DGHCKJRHSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.07
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 (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The IUPAC name of (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (CID 134930765) is (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is C=CC[C@@]12C(=O)CCC[C@@H]1CCC2O.
What is the InChIKey of (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The InChIKey is KZURSZPYIWZEOQ-DGHCKJRHSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9,11,14H,1,3-8H2/t9-,11?,12+/m1/s1.
What are the key properties of (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is sourced from PubChem (CID 134930765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).