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

C10H14O2 — CID 90137051

IUPAC(3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESC=C1C(=O)C[C@H]2C[C@@H](OC)C[C@@H]12
InChIInChI=1S/C10H14O2/c1-6-9-5-8(12-2)3-7(9)4-10(6)11/h7-9H,1,3-5H2,2H3/t7-,8-,9+/m1/s1
InChIKeySOXCUPTXYSTEGS-HLTSFMKQSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

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

(3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one (PubChem CID 90137051) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one
PubChem CID90137051
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESC=C1C(=O)C[C@H]2C[C@@H](OC)C[C@@H]12
InChIInChI=1S/C10H14O2/c1-6-9-5-8(12-2)3-7(9)4-10(6)11/h7-9H,1,3-5H2,2H3/t7-,8-,9+/m1/s1
InChIKeySOXCUPTXYSTEGS-HLTSFMKQSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
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,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one (CID 90137051) is (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one is C=C1C(=O)C[C@H]2C[C@@H](OC)C[C@@H]12.
What is the InChIKey of (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The InChIKey is SOXCUPTXYSTEGS-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-9-5-8(12-2)3-7(9)4-10(6)11/h7-9H,1,3-5H2,2H3/t7-,8-,9+/m1/s1.
What are the key properties of (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one?
(3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-5-methoxy-3-methylidene-1,3a,4,5,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 90137051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).