(4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C10H16O2 — CID 15440509

IUPAC(4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESO=C1CCC[C@@]2(O)CCCC[C@@H]12
InChIInChI=1S/C10H16O2/c11-9-5-3-7-10(12)6-2-1-4-8(9)10/h8,12H,1-7H2/t8-,10-/m0/s1
InChIKeyACPBKLXVRRPRFF-WPRPVWTQSA-N
MW168.24 g/mol
LogP1.66
Rot. Bonds

About (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

(4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 15440509) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID15440509
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESO=C1CCC[C@@]2(O)CCCC[C@@H]12
InChIInChI=1S/C10H16O2/c11-9-5-3-7-10(12)6-2-1-4-8(9)10/h8,12H,1-7H2/t8-,10-/m0/s1
InChIKeyACPBKLXVRRPRFF-WPRPVWTQSA-N
XLogP1.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 15440509) is (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is O=C1CCC[C@@]2(O)CCCC[C@@H]12.
What is the InChIKey of (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is ACPBKLXVRRPRFF-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H16O2/c11-9-5-3-7-10(12)6-2-1-4-8(9)10/h8,12H,1-7H2/t8-,10-/m0/s1.
What are the key properties of (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 15440509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).