1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone

C12H20O2 — CID 101153661

IUPAC1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone
SMILESCC(=O)[C@H]1CCC[C@H]2CCCC[C@@]21O
InChIInChI=1S/C12H20O2/c1-9(13)11-7-4-6-10-5-2-3-8-12(10,11)14/h10-11,14H,2-8H2,1H3/t10-,11-,12-/m1/s1
InChIKeySIAVVXMZWMGCRN-IJLUTSLNSA-N
MW196.29 g/mol
LogP2.30
Rot. Bonds1

About 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone

1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone (PubChem CID 101153661) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone
PubChem CID101153661
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone
SMILESCC(=O)[C@H]1CCC[C@H]2CCCC[C@@]21O
InChIInChI=1S/C12H20O2/c1-9(13)11-7-4-6-10-5-2-3-8-12(10,11)14/h10-11,14H,2-8H2,1H3/t10-,11-,12-/m1/s1
InChIKeySIAVVXMZWMGCRN-IJLUTSLNSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone?
The IUPAC name of 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone (CID 101153661) is 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone is CC(=O)[C@H]1CCC[C@H]2CCCC[C@@]21O.
What is the InChIKey of 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone?
The InChIKey is SIAVVXMZWMGCRN-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)11-7-4-6-10-5-2-3-8-12(10,11)14/h10-11,14H,2-8H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone?
1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone has a molecular weight of 196.29 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]ethanone is sourced from PubChem (CID 101153661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).