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

C23H28O5 — CID 11516541

IUPAC(1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O5/c24-13-18-12-20(22(26)23(27)21(18)25)28-19-4-2-1-3-17(19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,16,18,20-27H,9-13H2/t18-,20-,21-,22+,23+/m1/s1
InChIKeyXCRLWQNVUFAWND-FXILAVBZSA-N
MW384.47 g/mol
LogP2.00
Rot. Bonds6

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

(1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11516541) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11516541
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O5/c24-13-18-12-20(22(26)23(27)21(18)25)28-19-4-2-1-3-17(19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,16,18,20-27H,9-13H2/t18-,20-,21-,22+,23+/m1/s1
InChIKeyXCRLWQNVUFAWND-FXILAVBZSA-N
XLogP2.00
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11516541) is (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is XCRLWQNVUFAWND-FXILAVBZSA-N. The full InChI is InChI=1S/C23H28O5/c24-13-18-12-20(22(26)23(27)21(18)25)28-19-4-2-1-3-17(19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,16,18,20-27H,9-13H2/t18-,20-,21-,22+,23+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 384.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11516541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).