[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C21H28O10 — CID 162884631

About [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162884631) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162884631
• Molecular Formula: C21H28O10
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O[C@H]2CCCC[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H28O10/c22-10-16-18(27)19(28)20(21(30-16)29-15-4-2-1-3-13(15)24)31-17(26)8-6-11-5-7-12(23)14(25)9-11/h5-9,13,15-16,18-25,27-28H,1-4,10H2/t13-,15-,16+,18+,19-,20-,21+/m0/s1
• InChIKey: GYBMMZYCUFIKJQ-BJGPJROUSA-N
• XLogP: -0.22
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162884631) is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O[C@H]2CCCC[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is GYBMMZYCUFIKJQ-BJGPJROUSA-N. The full InChI is InChI=1S/C21H28O10/c22-10-16-18(27)19(28)20(21(30-16)29-15-4-2-1-3-13(15)24)31-17(26)8-6-11-5-7-12(23)14(25)9-11/h5-9,13,15-16,18-25,27-28H,1-4,10H2/t13-,15-,16+,18+,19-,20-,21+/m0/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 440.45 g/mol, XLogP of -0.22, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162884631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).