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

C10H14O2 — CID 130892492

IUPAC(3R,3aR,6aS)-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+/m0/s1
InChIKeyGMZFRZHGHMALEI-QXFUBDJGSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

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

(3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one (PubChem CID 130892492) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
PubChem CID130892492
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3R,3aR,6aS)-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+/m0/s1
InChIKeyGMZFRZHGHMALEI-QXFUBDJGSA-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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Related Compounds

4-Methoxy-4-methyl-2-(3,6,9-tetradecatrienyl)cyclopentanone
CID 73835669
4-methoxy-4-methyl-2-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopentan-1-one
CID 21773218
(1R,2S,6R,7R)-8-methyl-3-oxatricyclo[5.2.1.02,6]deca-4,8-dien-10-one
CID 175754568
(3R,3aR,6aS)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 10559000
(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 10583186
(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10857014
(1S,2R,6R,7R)-6-methoxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10931997
(1S,2R,6R,7R)-6-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10986810
(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11009502
(1S,2R,5R,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11096143
1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 12671102
1-(3-Ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 15749260

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one (CID 130892492) is (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3R,3aR,6aS)-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 (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
The InChIKey is GMZFRZHGHMALEI-QXFUBDJGSA-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+/m0/s1.
What are the key properties of (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one?
(3R,3aR,6aS)-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 (3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 130892492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).