1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone

C10H14O2 — CID 131101263

IUPAC1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone
SMILESCC(=O)C1=CC[C@@H]2CCC[C@]12O
InChIInChI=1S/C10H14O2/c1-7(11)9-5-4-8-3-2-6-10(8,9)12/h5,8,12H,2-4,6H2,1H3/t8-,10+/m0/s1
InChIKeyTZZVKWJUXIGWFJ-WCBMZHEXSA-N
MW166.22 g/mol
LogP1.44
Rot. Bonds1

About 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone

1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone (PubChem CID 131101263) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone
PubChem CID131101263
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone
SMILESCC(=O)C1=CC[C@@H]2CCC[C@]12O
InChIInChI=1S/C10H14O2/c1-7(11)9-5-4-8-3-2-6-10(8,9)12/h5,8,12H,2-4,6H2,1H3/t8-,10+/m0/s1
InChIKeyTZZVKWJUXIGWFJ-WCBMZHEXSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone
CID 11159867
acetic acid;1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 175762663
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
CID 101365491
7-methylidenebicyclo[3.2.0]heptan-1-ol
CID 131852208
1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
CID 90345883
1-[(8S,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69040252
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
1-[(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014
(4aS,8aS)-6-tert-butyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-ol
CID 10727086
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone?
The IUPAC name of 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone (CID 131101263) is 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone is CC(=O)C1=CC[C@@H]2CCC[C@]12O.
What is the InChIKey of 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone?
The InChIKey is TZZVKWJUXIGWFJ-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)9-5-4-8-3-2-6-10(8,9)12/h5,8,12H,2-4,6H2,1H3/t8-,10+/m0/s1.
What are the key properties of 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone?
1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone is sourced from PubChem (CID 131101263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).