[4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane

C31H54O15 — CID 157095962

About [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane

[4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane (PubChem CID 157095962) has the molecular formula C31H54O15 and a molecular weight of 666.76 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane
• PubChem CID: 157095962
• Molecular Formula: C31H54O15
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.35
• IUPAC Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane
• SMILES: C.C.CC(C)(C)OC1OC(CO)C(O)C(O)C1O.CC(C)(C)OC1OC(CO)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C1O
• InChI: InChI=1S/C19H26O9.C10H20O6.2CH4/c1-19(2,3)28-18-16(25)15(24)17(13(9-20)26-18)27-14(23)7-5-10-4-6-11(21)12(22)8-10;1-10(2,3)16-9-8(14)7(13)6(12)5(4-11)15-9;;/h4-8,13,15-18,20-22,24-25H,9H2,1-3H3;5-9,11-14H,4H2,1-3H3;2*1H4/b7-5+
• InChIKey: AFFDMIHXYWCHJV-OACAQMFHSA-N
• XLogP: 0.15
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane?

The IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane (CID 157095962) is [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane.

What is the SMILES notation for [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane?

The canonical SMILES for [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane is C.C.CC(C)(C)OC1OC(CO)C(O)C(O)C1O.CC(C)(C)OC1OC(CO)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane?

The InChIKey is AFFDMIHXYWCHJV-OACAQMFHSA-N. The full InChI is InChI=1S/C19H26O9.C10H20O6.2CH4/c1-19(2,3)28-18-16(25)15(24)17(13(9-20)26-18)27-14(23)7-5-10-4-6-11(21)12(22)8-10;1-10(2,3)16-9-8(14)7(13)6(12)5(4-11)15-9;;/h4-8,13,15-18,20-22,24-25H,9H2,1-3H3;5-9,11-14H,4H2,1-3H3;2*1H4/b7-5+;;;.

What are the key properties of [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane?

[4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane has a molecular weight of 666.76 g/mol, XLogP of 0.15, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane is sourced from PubChem (CID 157095962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).