(3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one

C9H12O2 — CID 131018949

IUPAC(3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESC=C1C(=O)C[C@H]2[C@H](O)CC[C@H]12
InChIInChI=1S/C9H12O2/c1-5-6-2-3-8(10)7(6)4-9(5)11/h6-8,10H,1-4H2/t6-,7-,8-/m1/s1
InChIKeyHOBXFERRIGCUTD-BWZBUEFSSA-N
MW152.19 g/mol
LogP0.90
Rot. Bonds

About (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one

(3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one (PubChem CID 131018949) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one
PubChem CID131018949
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESC=C1C(=O)C[C@H]2[C@H](O)CC[C@H]12
InChIInChI=1S/C9H12O2/c1-5-6-2-3-8(10)7(6)4-9(5)11/h6-8,10H,1-4H2/t6-,7-,8-/m1/s1
InChIKeyHOBXFERRIGCUTD-BWZBUEFSSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.90
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 (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one (CID 131018949) is (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one is C=C1C(=O)C[C@H]2[C@H](O)CC[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The InChIKey is HOBXFERRIGCUTD-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6-2-3-8(10)7(6)4-9(5)11/h6-8,10H,1-4H2/t6-,7-,8-/m1/s1.
What are the key properties of (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
(3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one has a molecular weight of 152.19 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-hydroxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 131018949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).