(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C9H14O — CID 14045037

IUPAC(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESC[C@@H]1CC[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyMKGAWVVYPXPUMT-GJMOJQLCSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds

About (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 14045037) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID14045037
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESC[C@@H]1CC[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyMKGAWVVYPXPUMT-GJMOJQLCSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
(1R,5R,6R)-6-methylbicyclo[3.2.0]heptan-2-one
CID 129403940
16-methyltetracyclo[9.8.0.02,8.012,17]nonadecane-7,15-dione
CID 175059338
(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 89178100
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(1S,5R,6S)-6-methylbicyclo[3.1.0]hexan-2-one
CID 58906730
(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione
CID 12882597
(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067883
bicyclo[3.2.0]heptan-2-one
CID 543759
(1S,2S,6S,7S)-tricyclo[5.3.0.02,6]decane-3,10-dione
CID 2752996
4-methyl-7,8-dimethylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 123973221

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 14045037) is (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is C[C@@H]1CC[C@H]2C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is MKGAWVVYPXPUMT-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 14045037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).