(3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one

C10H14O2 — CID 155931963

IUPAC(3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one
SMILES[2H]C1CC[C@]2(O)C=CC[C@]2(C)C1=O
InChIInChI=1S/C10H14O2/c1-9-5-3-7-10(9,12)6-2-4-8(9)11/h3,7,12H,2,4-6H2,1H3/t9-,10+/m1/s1/i4D/t4?,9-,10+
InChIKeyRLNSUJKSUKZKGC-UHUAMIAWSA-N
MW167.23 g/mol
LogP1.44
Rot. Bonds

About (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one

(3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one (PubChem CID 155931963) has the molecular formula C10H14O2 and a molecular weight of 167.23 g/mol. Its IUPAC name is (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one
PubChem CID155931963
Molecular FormulaC10H14O2
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name(3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one
SMILES[2H]C1CC[C@]2(O)C=CC[C@]2(C)C1=O
InChIInChI=1S/C10H14O2/c1-9-5-3-7-10(9,12)6-2-4-8(9)11/h3,7,12H,2,4-6H2,1H3/t9-,10+/m1/s1/i4D/t4?,9-,10+
InChIKeyRLNSUJKSUKZKGC-UHUAMIAWSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]ethanone
CID 101519879
(+/-)-3a,4,5,6,7,7a-Hexahydro-3a-hydroxy-4-methylene-7a-methylindene-1,5-dione
CID 129845268
(3aS,7aS)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one
CID 131007710
10-Ethenyl-10-hydroxyspiro[4.5]decan-6-one
CID 155931172
3-Hydroxy-2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 155931426
3-Ethenyl-3-hydroxy-2,2-dimethylcyclohexan-1-one
CID 155932976
Cyclohexanone, 3-hydroxy-2,4,4-trimethyl-3-(3-methyl-1,3-butadienyl)-
CID 5368927
3-hydroxy-2,2,4,4-tetramethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one
CID 21606012
(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
CID 164781623
(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-lambda4-sulfanylidene)vanadium
CID 165111408
3-Hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one
CID 175225588
(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one
CID 10261443

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one?
The IUPAC name of (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one (CID 155931963) is (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one?
The canonical SMILES for (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one is [2H]C1CC[C@]2(O)C=CC[C@]2(C)C1=O.
What is the InChIKey of (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one?
The InChIKey is RLNSUJKSUKZKGC-UHUAMIAWSA-N. The full InChI is InChI=1S/C10H14O2/c1-9-5-3-7-10(9,12)6-2-4-8(9)11/h3,7,12H,2,4-6H2,1H3/t9-,10+/m1/s1/i4D/t4?,9-,10+.
What are the key properties of (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one?
(3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one has a molecular weight of 167.23 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-deuterio-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydroinden-4-one is sourced from PubChem (CID 155931963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).