(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol

C15H24O2 — CID 10728527

IUPAC(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol
SMILESC[C@H]1C2=C[C@H](C(C)(C)O)CC[C@@]2(C)C=C[C@@H]1O
InChIInChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8-11,13,16-17H,5,7H2,1-4H3/t10-,11+,13-,15-/m0/s1
InChIKeyXFYKQTDOYBMMKH-WJNVRWDZSA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds1

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

(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol (PubChem CID 10728527) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol
PubChem CID10728527
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol
SMILESC[C@H]1C2=C[C@H](C(C)(C)O)CC[C@@]2(C)C=C[C@@H]1O
InChIInChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8-11,13,16-17H,5,7H2,1-4H3/t10-,11+,13-,15-/m0/s1
InChIKeyXFYKQTDOYBMMKH-WJNVRWDZSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.67
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 (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol (CID 10728527) is (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol is C[C@H]1C2=C[C@H](C(C)(C)O)CC[C@@]2(C)C=C[C@@H]1O.
What is the InChIKey of (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol?
The InChIKey is XFYKQTDOYBMMKH-WJNVRWDZSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8-11,13,16-17H,5,7H2,1-4H3/t10-,11+,13-,15-/m0/s1.
What are the key properties of (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol?
(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 10728527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).