(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol

C23H32O7 — CID 10502229

IUPAC(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
SMILESC=CCO[C@@H]1[C@@H](OCC=C)[C@H](OCC=C)[C@@H](O)[C@@H](O)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C23H32O7/c1-5-12-27-20-18(24)19(25)21(23(29-14-7-3)22(20)28-13-6-2)30-15-16-8-10-17(26-4)11-9-16/h5-11,18-25H,1-3,12-15H2,4H3/t18-,19+,20+,21+,22-,23-/m0/s1
InChIKeyHJVQHEMQEWNMAU-RSFSFSNISA-N
MW420.50 g/mol
LogP2.03
Rot. Bonds13

About (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol

(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol (PubChem CID 10502229) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
PubChem CID10502229
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
SMILESC=CCO[C@@H]1[C@@H](OCC=C)[C@H](OCC=C)[C@@H](O)[C@@H](O)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C23H32O7/c1-5-12-27-20-18(24)19(25)21(23(29-14-7-3)22(20)28-13-6-2)30-15-16-8-10-17(26-4)11-9-16/h5-11,18-25H,1-3,12-15H2,4H3/t18-,19+,20+,21+,22-,23-/m0/s1
InChIKeyHJVQHEMQEWNMAU-RSFSFSNISA-N
XLogP2.03
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol (CID 10502229) is (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol is C=CCO[C@@H]1[C@@H](OCC=C)[C@H](OCC=C)[C@@H](O)[C@@H](O)[C@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol?
The InChIKey is HJVQHEMQEWNMAU-RSFSFSNISA-N. The full InChI is InChI=1S/C23H32O7/c1-5-12-27-20-18(24)19(25)21(23(29-14-7-3)22(20)28-13-6-2)30-15-16-8-10-17(26-4)11-9-16/h5-11,18-25H,1-3,12-15H2,4H3/t18-,19+,20+,21+,22-,23-/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol?
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol has a molecular weight of 420.50 g/mol, XLogP of 2.03, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 10502229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).