(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

C15H24O2 — CID 162922425

IUPAC(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC(C)C1=C[C@@]2(O)[C@@H](C)CCC[C@]2(C)CC1=O
InChIInChI=1S/C15H24O2/c1-10(2)12-8-15(17)11(3)6-5-7-14(15,4)9-13(12)16/h8,10-11,17H,5-7,9H2,1-4H3/t11-,14+,15+/m0/s1
InChIKeyCRUIAACAZODGLK-NILFDRSVSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 162922425) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID162922425
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC(C)C1=C[C@@]2(O)[C@@H](C)CCC[C@]2(C)CC1=O
InChIInChI=1S/C15H24O2/c1-10(2)12-8-15(17)11(3)6-5-7-14(15,4)9-13(12)16/h8,10-11,17H,5-7,9H2,1-4H3/t11-,14+,15+/m0/s1
InChIKeyCRUIAACAZODGLK-NILFDRSVSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 162922425) is (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one is CC(C)C1=C[C@@]2(O)[C@@H](C)CCC[C@]2(C)CC1=O.
What is the InChIKey of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is CRUIAACAZODGLK-NILFDRSVSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-8-15(17)11(3)6-5-7-14(15,4)9-13(12)16/h8,10-11,17H,5-7,9H2,1-4H3/t11-,14+,15+/m0/s1.
What are the key properties of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 162922425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).