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

C13H22O — CID 11041651

IUPAC(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C13H22O/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14/h10H,4-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyNKXXEFVIPNMHCH-GWCFXTLKSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds

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

(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 11041651) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID11041651
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C13H22O/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14/h10H,4-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyNKXXEFVIPNMHCH-GWCFXTLKSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 11041651) is (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC1(C)CCC[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is NKXXEFVIPNMHCH-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14/h10H,4-9H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 11041651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).