(4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C11H18O2 — CID 71388373

IUPAC(4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@@]12CCCC[C@@]1(O)C(=O)CCC2
InChIInChI=1S/C11H18O2/c1-10-6-2-3-8-11(10,13)9(12)5-4-7-10/h13H,2-8H2,1H3/t10-,11+/m0/s1
InChIKeyKIEXGCPAHIZSBN-WDEREUQCSA-N
MW182.26 g/mol
LogP2.05
Rot. Bonds

About (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 71388373) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID71388373
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@@]12CCCC[C@@]1(O)C(=O)CCC2
InChIInChI=1S/C11H18O2/c1-10-6-2-3-8-11(10,13)9(12)5-4-7-10/h13H,2-8H2,1H3/t10-,11+/m0/s1
InChIKeyKIEXGCPAHIZSBN-WDEREUQCSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 71388373) is (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is C[C@@]12CCCC[C@@]1(O)C(=O)CCC2.
What is the InChIKey of (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is KIEXGCPAHIZSBN-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O2/c1-10-6-2-3-8-11(10,13)9(12)5-4-7-10/h13H,2-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 71388373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).