1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone

C13H20O2 — CID 90345883

IUPAC1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
SMILESCC(=O)C1=CCC[C@]2(C)[C@@H](C)CC[C@]12O
InChIInChI=1S/C13H20O2/c1-9-6-8-13(15)11(10(2)14)5-4-7-12(9,13)3/h5,9,15H,4,6-8H2,1-3H3/t9-,12+,13-/m0/s1
InChIKeyJWPUYPUHNFRLMQ-BIMULSAOSA-N
MW208.30 g/mol
LogP2.46
Rot. Bonds1

About 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone

1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone (PubChem CID 90345883) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
PubChem CID90345883
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
SMILESCC(=O)C1=CCC[C@]2(C)[C@@H](C)CC[C@]12O
InChIInChI=1S/C13H20O2/c1-9-6-8-13(15)11(10(2)14)5-4-7-12(9,13)3/h5,9,15H,4,6-8H2,1-3H3/t9-,12+,13-/m0/s1
InChIKeyJWPUYPUHNFRLMQ-BIMULSAOSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone?
The IUPAC name of 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone (CID 90345883) is 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone?
The canonical SMILES for 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone is CC(=O)C1=CCC[C@]2(C)[C@@H](C)CC[C@]12O.
What is the InChIKey of 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone?
The InChIKey is JWPUYPUHNFRLMQ-BIMULSAOSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-6-8-13(15)11(10(2)14)5-4-7-12(9,13)3/h5,9,15H,4,6-8H2,1-3H3/t9-,12+,13-/m0/s1.
What are the key properties of 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone?
1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone has a molecular weight of 208.30 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone is sourced from PubChem (CID 90345883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).