(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one

C10H14O2 — CID 10583186

IUPAC(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
SMILESCO[C@@]1(C)CC(=O)[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C10H14O2/c1-10(12-2)6-9(11)7-4-3-5-8(7)10/h3,5,7-8H,4,6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyGMZFRZHGHMALEI-WEDXCCLWSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one

(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one (PubChem CID 10583186) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
PubChem CID10583186
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
SMILESCO[C@@]1(C)CC(=O)[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C10H14O2/c1-10(12-2)6-9(11)7-4-3-5-8(7)10/h3,5,7-8H,4,6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyGMZFRZHGHMALEI-WEDXCCLWSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one (CID 10583186) is (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one is CO[C@@]1(C)CC(=O)[C@@H]2CC=C[C@@H]21.
What is the InChIKey of (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
The InChIKey is GMZFRZHGHMALEI-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(12-2)6-9(11)7-4-3-5-8(7)10/h3,5,7-8H,4,6H2,1-2H3/t7-,8+,10+/m1/s1.
What are the key properties of (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-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 (3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 10583186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).