1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone

C11H17ClO2 — CID 134861051

IUPAC1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](Cl)CC[C@H]2CCC[C@]21O
InChIInChI=1S/C11H17ClO2/c1-7(13)10-9(12)5-4-8-3-2-6-11(8,10)14/h8-10,14H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyORVRAFMKNGMSKM-YTWAJWBKSA-N
MW216.71 g/mol
LogP2.12
Rot. Bonds1

About 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone

1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone (PubChem CID 134861051) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone
PubChem CID134861051
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](Cl)CC[C@H]2CCC[C@]21O
InChIInChI=1S/C11H17ClO2/c1-7(13)10-9(12)5-4-8-3-2-6-11(8,10)14/h8-10,14H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyORVRAFMKNGMSKM-YTWAJWBKSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone?
The IUPAC name of 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone (CID 134861051) is 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone?
The canonical SMILES for 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone is CC(=O)[C@@H]1[C@@H](Cl)CC[C@H]2CCC[C@]21O.
What is the InChIKey of 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone?
The InChIKey is ORVRAFMKNGMSKM-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-7(13)10-9(12)5-4-8-3-2-6-11(8,10)14/h8-10,14H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone?
1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone has a molecular weight of 216.71 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,5S,7aR)-5-chloro-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-4-yl]ethanone is sourced from PubChem (CID 134861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).