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

C13H22O2 — CID 11031108

IUPAC(4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C13H22O2/c1-12(2)9-5-4-6-11(15)13(9,3)8-7-10(12)14/h9-10,14H,4-8H2,1-3H3/t9-,10-,13-/m0/s1
InChIKeyAHDYLRWAUNFSSU-KWBADKCTSA-N
MW210.32 g/mol
LogP2.54
Rot. Bonds

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

(4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 11031108) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID11031108
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C13H22O2/c1-12(2)9-5-4-6-11(15)13(9,3)8-7-10(12)14/h9-10,14H,4-8H2,1-3H3/t9-,10-,13-/m0/s1
InChIKeyAHDYLRWAUNFSSU-KWBADKCTSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 11031108) is (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC1(C)[C@@H](O)CC[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is AHDYLRWAUNFSSU-KWBADKCTSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2)9-5-4-6-11(15)13(9,3)8-7-10(12)14/h9-10,14H,4-8H2,1-3H3/t9-,10-,13-/m0/s1.
What are the key properties of (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 11031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).