(1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol

C15H20O2 — CID 12034952

IUPAC(1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol
SMILESCC1=C(C(C)C)[C@@H](O)[C@@](C)(O)c2ccccc21
InChIInChI=1S/C15H20O2/c1-9(2)13-10(3)11-7-5-6-8-12(11)15(4,17)14(13)16/h5-9,14,16-17H,1-4H3/t14-,15+/m1/s1
InChIKeyBTBNLOTVAYRLDZ-CABCVRRESA-N
MW232.32 g/mol
LogP2.70
Rot. Bonds1

About (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol

(1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol (PubChem CID 12034952) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol
PubChem CID12034952
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol
SMILESCC1=C(C(C)C)[C@@H](O)[C@@](C)(O)c2ccccc21
InChIInChI=1S/C15H20O2/c1-9(2)13-10(3)11-7-5-6-8-12(11)15(4,17)14(13)16/h5-9,14,16-17H,1-4H3/t14-,15+/m1/s1
InChIKeyBTBNLOTVAYRLDZ-CABCVRRESA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol?
The IUPAC name of (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol (CID 12034952) is (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol.
What is the SMILES notation for (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol?
The canonical SMILES for (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol is CC1=C(C(C)C)[C@@H](O)[C@@](C)(O)c2ccccc21.
What is the InChIKey of (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol?
The InChIKey is BTBNLOTVAYRLDZ-CABCVRRESA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)13-10(3)11-7-5-6-8-12(11)15(4,17)14(13)16/h5-9,14,16-17H,1-4H3/t14-,15+/m1/s1.
What are the key properties of (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol?
(1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol has a molecular weight of 232.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,4-dimethyl-3-propan-2-yl-2H-naphthalene-1,2-diol is sourced from PubChem (CID 12034952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).