(3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one

C10H12O2 — CID 102594203

IUPAC(3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one
SMILESC=C1C(=O)C(O)=C2CCCC[C@@H]12
InChIInChI=1S/C10H12O2/c1-6-7-4-2-3-5-8(7)10(12)9(6)11/h7,12H,1-5H2/t7-/m0/s1
InChIKeyUJWOGEDYTWCNDB-ZETCQYMHSA-N
MW164.20 g/mol
LogP2.13
Rot. Bonds

About (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one

(3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one (PubChem CID 102594203) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one.

Molecular Properties

Compound Name(3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one
PubChem CID102594203
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one
SMILESC=C1C(=O)C(O)=C2CCCC[C@@H]12
InChIInChI=1S/C10H12O2/c1-6-7-4-2-3-5-8(7)10(12)9(6)11/h7,12H,1-5H2/t7-/m0/s1
InChIKeyUJWOGEDYTWCNDB-ZETCQYMHSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one?
The IUPAC name of (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one (CID 102594203) is (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one.
What is the SMILES notation for (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one?
The canonical SMILES for (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one is C=C1C(=O)C(O)=C2CCCC[C@@H]12.
What is the InChIKey of (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one?
The InChIKey is UJWOGEDYTWCNDB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-7-4-2-3-5-8(7)10(12)9(6)11/h7,12H,1-5H2/t7-/m0/s1.
What are the key properties of (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one?
(3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one has a molecular weight of 164.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-hydroxy-3-methylidene-4,5,6,7-tetrahydro-3aH-inden-2-one is sourced from PubChem (CID 102594203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).