(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C23H28O4 — CID 11566856

IUPAC(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O4/c24-13-19-12-20(22(26)23(27)21(19)25)18-3-1-2-15(11-18)10-14-4-6-16(7-5-14)17-8-9-17/h1-7,11,17,19-27H,8-10,12-13H2/t19-,20+,21-,22+,23+/m1/s1
InChIKeyZXMWWEOFNKCIIA-LILXYRQWSA-N
MW368.47 g/mol
LogP2.33
Rot. Bonds5

About (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11566856) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11566856
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O4/c24-13-19-12-20(22(26)23(27)21(19)25)18-3-1-2-15(11-18)10-14-4-6-16(7-5-14)17-8-9-17/h1-7,11,17,19-27H,8-10,12-13H2/t19-,20+,21-,22+,23+/m1/s1
InChIKeyZXMWWEOFNKCIIA-LILXYRQWSA-N
XLogP2.33
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11566856) is (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is ZXMWWEOFNKCIIA-LILXYRQWSA-N. The full InChI is InChI=1S/C23H28O4/c24-13-19-12-20(22(26)23(27)21(19)25)18-3-1-2-15(11-18)10-14-4-6-16(7-5-14)17-8-9-17/h1-7,11,17,19-27H,8-10,12-13H2/t19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 368.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11566856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).