(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C11H18O2 — CID 10607514

IUPAC(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCO[C@@H]1[C@H]2C[C@H](C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C11H18O2/c1-6-4-9-8(10(6)12)5-7(2)11(9)13-3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-,11-/m0/s1
InChIKeyLJOZGZCCXBBJQX-IRHRITDKSA-N
MW182.26 g/mol
LogP1.88
Rot. Bonds1

About (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 10607514) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID10607514
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCO[C@@H]1[C@H]2C[C@H](C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C11H18O2/c1-6-4-9-8(10(6)12)5-7(2)11(9)13-3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-,11-/m0/s1
InChIKeyLJOZGZCCXBBJQX-IRHRITDKSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 378378
(3aS,4R,6aS)-4-[(5S)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 378381
6-(5-Ethoxyhept-1-yl)bicyclo[3.3.0]octan-3-one
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(3aS,4S,5R,6aR)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2(1H)-pentalenone
CID 12877555
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276312
(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76970935
(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one
CID 102475545
b-(5-Methoxy-1-cyclopentylcarbonyl)-cyclopentane
CID 129742543
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134856071

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 10607514) is (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CO[C@@H]1[C@H]2C[C@H](C)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is LJOZGZCCXBBJQX-IRHRITDKSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-4-9-8(10(6)12)5-7(2)11(9)13-3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-,11-/m0/s1.
What are the key properties of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 10607514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).