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

C10H12O2 — CID 172792412

IUPAC(3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one
SMILESC=C1C[C@@H]2CC(O)CC=C2C1=O
InChIInChI=1S/C10H12O2/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h3,7-8,11H,1-2,4-5H2/t7-,8?/m1/s1
InChIKeyPTCOXDZJFZRQJQ-GVHYBUMESA-N
MW164.20 g/mol
LogP1.21
Rot. Bonds

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

(3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one (PubChem CID 172792412) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one.

Molecular Properties

Compound Name(3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one
PubChem CID172792412
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one
SMILESC=C1C[C@@H]2CC(O)CC=C2C1=O
InChIInChI=1S/C10H12O2/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h3,7-8,11H,1-2,4-5H2/t7-,8?/m1/s1
InChIKeyPTCOXDZJFZRQJQ-GVHYBUMESA-N
XLogP1.21
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 ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one?
The IUPAC name of (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one (CID 172792412) is (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one.
What is the SMILES notation for (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one?
The canonical SMILES for (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one is C=C1C[C@@H]2CC(O)CC=C2C1=O.
What is the InChIKey of (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one?
The InChIKey is PTCOXDZJFZRQJQ-GVHYBUMESA-N. The full InChI is InChI=1S/C10H12O2/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h3,7-8,11H,1-2,4-5H2/t7-,8?/m1/s1.
What are the key properties of (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one?
(3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-hydroxy-2-methylidene-3a,4,5,6-tetrahydro-3H-inden-1-one is sourced from PubChem (CID 172792412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).