(2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

C13H22O — CID 24858722

IUPAC(2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol
SMILESCC1(C)CCC=C2C[C@@](C)(O)CC[C@H]21
InChIInChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyGPVOTKFXWGURGP-YPMHNXCESA-N
MW194.32 g/mol
LogP3.28
Rot. Bonds

About (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

(2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol (PubChem CID 24858722) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol
PubChem CID24858722
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol
SMILESCC1(C)CCC=C2C[C@@](C)(O)CC[C@H]21
InChIInChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyGPVOTKFXWGURGP-YPMHNXCESA-N
XLogP3.28
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 ≤ 53.28
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 (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol (CID 24858722) is (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol is CC1(C)CCC=C2C[C@@](C)(O)CC[C@H]21.
What is the InChIKey of (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol?
The InChIKey is GPVOTKFXWGURGP-YPMHNXCESA-N. The full InChI is InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol?
(2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol has a molecular weight of 194.32 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol is sourced from PubChem (CID 24858722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).