(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one

C12H18O2 — CID 130877557

IUPAC(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
SMILESCC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H18O2/c1-11(2)8-4-5-10(14)12(8,3)7-6-9(11)13/h6-8,10,14H,4-5H2,1-3H3/t8-,10+,12+/m1/s1
InChIKeyLTFFCXRICLLHEL-QRTLGDNMSA-N
MW194.27 g/mol
LogP1.93
Rot. Bonds

About (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one

(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one (PubChem CID 130877557) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one.

Molecular Properties

Compound Name(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
PubChem CID130877557
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
SMILESCC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H18O2/c1-11(2)8-4-5-10(14)12(8,3)7-6-9(11)13/h6-8,10,14H,4-5H2,1-3H3/t8-,10+,12+/m1/s1
InChIKeyLTFFCXRICLLHEL-QRTLGDNMSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one with MolForge

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Related Compounds

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CID 25015
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
17beta-Hydroxyestra-4,9,11-trien-3-one
CID 44403745
17alpha-Trenbolone
CID 149836
Bldkdcbsdhbtfv-bbizwxpbsa-
CID 10610694
(1S,2S,3aS,9E,12Z)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 16091540
(1S,2R,4S,5S)-2-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-en-7-one
CID 10633587
(3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161276
3a-ethyl-3-hydroxy-6-methyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 13084377
3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 13084384
17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 44290261
3-hydroxy-3a-methyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 44296448

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one?
The IUPAC name of (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one (CID 130877557) is (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one.
What is the SMILES notation for (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one?
The canonical SMILES for (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one is CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one?
The InChIKey is LTFFCXRICLLHEL-QRTLGDNMSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)8-4-5-10(14)12(8,3)7-6-9(11)13/h6-8,10,14H,4-5H2,1-3H3/t8-,10+,12+/m1/s1.
What are the key properties of (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one?
(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one has a molecular weight of 194.27 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one is sourced from PubChem (CID 130877557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).