4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol

C30H42O13 — CID 144756145

About 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol

4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol (PubChem CID 144756145) has the molecular formula C30H42O13 and a molecular weight of 610.65 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol.

Molecular Properties

• Compound Name: 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol
• PubChem CID: 144756145
• Molecular Formula: C30H42O13
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.26
• IUPAC Name: 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol
• SMILES: COc1ccc(/C=C/C(=O)O[C@H]2C[C@@H](O)CO[C@@H]2CO)cc1O.C[C@@H]1O[C@@H](O)CC[C@H]1O.OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C16H20O7.C8H10O3.C6H12O3/c1-21-13-4-2-10(6-12(13)19)3-5-16(20)23-14-7-11(18)9-22-15(14)8-17;9-4-3-6-1-2-7(10)8(11)5-6;1-4-5(7)2-3-6(8)9-4/h2-6,11,14-15,17-19H,7-9H2,1H3;1-2,5,9-11H,3-4H2;4-8H,2-3H2,1H3/b5-3+;;/t11-,14+,15-;;4-,5+,6+/m1.0/s1
• InChIKey: PMPZNPSDDAEJIB-PCJOMNGESA-N
• XLogP: 0.97
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol?

The IUPAC name of 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol (CID 144756145) is 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol.

What is the SMILES notation for 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol?

The canonical SMILES for 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol is COc1ccc(/C=C/C(=O)O[C@H]2C[C@@H](O)CO[C@@H]2CO)cc1O.C[C@@H]1O[C@@H](O)CC[C@H]1O.OCCc1ccc(O)c(O)c1.

What is the InChIKey of 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol?

The InChIKey is PMPZNPSDDAEJIB-PCJOMNGESA-N. The full InChI is InChI=1S/C16H20O7.C8H10O3.C6H12O3/c1-21-13-4-2-10(6-12(13)19)3-5-16(20)23-14-7-11(18)9-22-15(14)8-17;9-4-3-6-1-2-7(10)8(11)5-6;1-4-5(7)2-3-6(8)9-4/h2-6,11,14-15,17-19H,7-9H2,1H3;1-2,5,9-11H,3-4H2;4-8H,2-3H2,1H3/b5-3+;;/t11-,14+,15-;;4-,5+,6+/m1.0/s1.

What are the key properties of 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol?

4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol has a molecular weight of 610.65 g/mol, XLogP of 0.97, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyethyl)benzene-1,2-diol;[(2R,3S,5R)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;(2R,5R,6S)-6-methyloxane-2,5-diol is sourced from PubChem (CID 144756145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).