(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol

C24H22O3 — CID 10522386

IUPAC(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol
SMILESCC1=C(C)[C@@](O)(c2ccccc2)c2c(O)cccc2[C@]1(O)c1ccccc1
InChIInChI=1S/C24H22O3/c1-16-17(2)24(27,19-12-7-4-8-13-19)22-20(14-9-15-21(22)25)23(16,26)18-10-5-3-6-11-18/h3-15,25-27H,1-2H3/t23-,24-/m1/s1
InChIKeyFQJSPKGJZUISJN-DNQXCXABSA-N
MW358.44 g/mol
LogP4.21
Rot. Bonds2

About (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol

(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol (PubChem CID 10522386) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol.

Molecular Properties

Compound Name(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol
PubChem CID10522386
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol
SMILESCC1=C(C)[C@@](O)(c2ccccc2)c2c(O)cccc2[C@]1(O)c1ccccc1
InChIInChI=1S/C24H22O3/c1-16-17(2)24(27,19-12-7-4-8-13-19)22-20(14-9-15-21(22)25)23(16,26)18-10-5-3-6-11-18/h3-15,25-27H,1-2H3/t23-,24-/m1/s1
InChIKeyFQJSPKGJZUISJN-DNQXCXABSA-N
XLogP4.21
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol?
The IUPAC name of (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol (CID 10522386) is (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol.
What is the SMILES notation for (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol?
The canonical SMILES for (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol is CC1=C(C)[C@@](O)(c2ccccc2)c2c(O)cccc2[C@]1(O)c1ccccc1.
What is the InChIKey of (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol?
The InChIKey is FQJSPKGJZUISJN-DNQXCXABSA-N. The full InChI is InChI=1S/C24H22O3/c1-16-17(2)24(27,19-12-7-4-8-13-19)22-20(14-9-15-21(22)25)23(16,26)18-10-5-3-6-11-18/h3-15,25-27H,1-2H3/t23-,24-/m1/s1.
What are the key properties of (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol?
(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol has a molecular weight of 358.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol is sourced from PubChem (CID 10522386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).