(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one

C12H18O — CID 11564556

IUPAC(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
SMILESCC(C)[C@@H]1CCC2=CC(=O)C[C@]21C
InChIInChI=1S/C12H18O/c1-8(2)11-5-4-9-6-10(13)7-12(9,11)3/h6,8,11H,4-5,7H2,1-3H3/t11-,12+/m0/s1
InChIKeyIIVNPYQVUWMOSA-NWDGAFQWSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds1

About (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one

(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one (PubChem CID 11564556) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
PubChem CID11564556
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
SMILESCC(C)[C@@H]1CCC2=CC(=O)C[C@]21C
InChIInChI=1S/C12H18O/c1-8(2)11-5-4-9-6-10(13)7-12(9,11)3/h6,8,11H,4-5,7H2,1-3H3/t11-,12+/m0/s1
InChIKeyIIVNPYQVUWMOSA-NWDGAFQWSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
CID 24894603
(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 98568450
(3aR,3bS,5aS,8aS,8bS)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 50990736
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146700737
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-trimethylsilyloxyethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91709817

Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one?
The IUPAC name of (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one (CID 11564556) is (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one.
What is the SMILES notation for (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one?
The canonical SMILES for (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one is CC(C)[C@@H]1CCC2=CC(=O)C[C@]21C.
What is the InChIKey of (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one?
The InChIKey is IIVNPYQVUWMOSA-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18O/c1-8(2)11-5-4-9-6-10(13)7-12(9,11)3/h6,8,11H,4-5,7H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one?
(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one is sourced from PubChem (CID 11564556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).