1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one

C13H22O2 — CID 10727185

IUPAC1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CC[C@H]2C[C@@H](O)C[C@H]21
InChIInChI=1S/C13H22O2/c1-13(2,3)12(15)10-5-4-8-6-9(14)7-11(8)10/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyBEHLNDQMQSMEJM-ZRUFSTJUSA-N
MW210.32 g/mol
LogP2.40
Rot. Bonds1

About 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one

1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 10727185) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one
PubChem CID10727185
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CC[C@H]2C[C@@H](O)C[C@H]21
InChIInChI=1S/C13H22O2/c1-13(2,3)12(15)10-5-4-8-6-9(14)7-11(8)10/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyBEHLNDQMQSMEJM-ZRUFSTJUSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-(3-hydroxycyclobutyl)-2,2-dimethylpropan-1-one
CID 153429546
1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one
CID 10583913
1-[(1S,2S)-2-hydroxycyclopentyl]-2,2-dimethylpropan-1-one
CID 124704154
(3aS,6aR)-3-tert-butyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 66669394
methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
CID 164831204
2,2-dimethyl-1-(2-prop-1-en-2-ylcyclopropyl)propan-1-one
CID 130027282
bicyclo[3.1.0]hexane-2-carboxamide
CID 123217840
(2R,3aR,3bS,5S,6aR,7aS)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalene-2,5-diol
CID 15363007
2,2-dimethyl-1-(13-methyl-13-azatetracyclo[7.3.1.02,7.010,12]tridecan-6-yl)propan-1-one
CID 163551258
1-(2-aminocycloheptyl)-2,2-dimethylpropan-1-one
CID 116595247
N-tert-butyl-2-(2,2-dimethylpropanoyl)cyclopropane-1-carboxamide
CID 168727027
tricyclo[5.3.1.04,11]undecan-9-ol
CID 12869779

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one (CID 10727185) is 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@H]1CC[C@H]2C[C@@H](O)C[C@H]21.
What is the InChIKey of 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BEHLNDQMQSMEJM-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,3)12(15)10-5-4-8-6-9(14)7-11(8)10/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,5R,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10727185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).