(2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C15H26O2 — CID 639411

IUPAC(2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
InChIKeyLXUVAWHYPMSDSM-KYOSRNDESA-N
MW238.37 g/mol
LogP3.03
Rot. Bonds1

About (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

(2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 639411) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID639411
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
InChIKeyLXUVAWHYPMSDSM-KYOSRNDESA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 639411) is (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1O.
What is the InChIKey of (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is LXUVAWHYPMSDSM-KYOSRNDESA-N. The full InChI is InChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15+/m1/s1.
What are the key properties of (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
(2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 238.37 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 639411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).