1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one

C10H15ClO2 — CID 130865140

IUPAC1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@H]2C[C@@H]1[C@@H](Cl)[C@@H]2O
InChIInChI=1S/C10H15ClO2/c1-5(12)2-6-3-7-4-8(6)9(11)10(7)13/h6-10,13H,2-4H2,1H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeySFRCOUBVTNGWKK-SOYHJAILSA-N
MW202.68 g/mol
LogP1.59
Rot. Bonds2

About 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one

1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one (PubChem CID 130865140) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one
PubChem CID130865140
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@H]2C[C@@H]1[C@@H](Cl)[C@@H]2O
InChIInChI=1S/C10H15ClO2/c1-5(12)2-6-3-7-4-8(6)9(11)10(7)13/h6-10,13H,2-4H2,1H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeySFRCOUBVTNGWKK-SOYHJAILSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one with MolForge

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Related Compounds

1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol
CID 130756322
1-[5-(2-oxopropyl)-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
CID 140750264
1-(4-hydroxythiolan-3-yl)propan-2-one
CID 115012609
1-(4-hydroxypyrrolidin-3-yl)propan-2-one
CID 115011520
1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one
CID 160503860
2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid
CID 66903210
1-(2-ethyl-3-hydroxycyclopentyl)propan-2-one
CID 123791585
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)acetic acid
CID 122451932
1-[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]propan-2-one
CID 142033867
4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one
CID 130494985
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one?
The IUPAC name of 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one (CID 130865140) is 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one.
What is the SMILES notation for 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one?
The canonical SMILES for 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one is CC(=O)C[C@@H]1C[C@H]2C[C@@H]1[C@@H](Cl)[C@@H]2O.
What is the InChIKey of 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one?
The InChIKey is SFRCOUBVTNGWKK-SOYHJAILSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-5(12)2-6-3-7-4-8(6)9(11)10(7)13/h6-10,13H,2-4H2,1H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one?
1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one has a molecular weight of 202.68 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one is sourced from PubChem (CID 130865140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).