(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

C13H22O — CID 89094088

IUPAC(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC1=C[C@@H]2C(CC1)[C@@](C)(O)CC[C@H]2C
InChIInChI=1S/C13H22O/c1-9-4-5-12-11(8-9)10(2)6-7-13(12,3)14/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12?,13+/m1/s1
InChIKeyRWAQYAHBBNGRIR-GADZMNMWSA-N
MW194.32 g/mol
LogP3.14
Rot. Bonds

About (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol (PubChem CID 89094088) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
PubChem CID89094088
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC1=C[C@@H]2C(CC1)[C@@](C)(O)CC[C@H]2C
InChIInChI=1S/C13H22O/c1-9-4-5-12-11(8-9)10(2)6-7-13(12,3)14/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12?,13+/m1/s1
InChIKeyRWAQYAHBBNGRIR-GADZMNMWSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol (CID 89094088) is (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol is CC1=C[C@@H]2C(CC1)[C@@](C)(O)CC[C@H]2C.
What is the InChIKey of (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The InChIKey is RWAQYAHBBNGRIR-GADZMNMWSA-N. The full InChI is InChI=1S/C13H22O/c1-9-4-5-12-11(8-9)10(2)6-7-13(12,3)14/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12?,13+/m1/s1.
What are the key properties of (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol has a molecular weight of 194.32 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 89094088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).