(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

C22H28O3 — CID 102483125

IUPAC(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC[C@]12C[C@@H](C3CCCCC3)[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C22H28O3/c1-21-14-17(15-8-4-2-5-9-15)19(22(21,25)13-12-18(21)23)20(24)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,25H,2,4-5,8-9,12-14H2,1H3/t17-,19+,21+,22-/m0/s1
InChIKeyBRQSHXLGKISDDC-GWWHBBDRSA-N
MW340.46 g/mol
LogP4.19
Rot. Bonds3

About (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 102483125) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID102483125
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC[C@]12C[C@@H](C3CCCCC3)[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C22H28O3/c1-21-14-17(15-8-4-2-5-9-15)19(22(21,25)13-12-18(21)23)20(24)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,25H,2,4-5,8-9,12-14H2,1H3/t17-,19+,21+,22-/m0/s1
InChIKeyBRQSHXLGKISDDC-GWWHBBDRSA-N
XLogP4.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 102483125) is (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is C[C@]12C[C@@H](C3CCCCC3)[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is BRQSHXLGKISDDC-GWWHBBDRSA-N. The full InChI is InChI=1S/C22H28O3/c1-21-14-17(15-8-4-2-5-9-15)19(22(21,25)13-12-18(21)23)20(24)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,25H,2,4-5,8-9,12-14H2,1H3/t17-,19+,21+,22-/m0/s1.
What are the key properties of (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 340.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 102483125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).