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

C18H24O11 — CID 163016085

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

[(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163016085) has the molecular formula C18H24O11 and a molecular weight of 416.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163016085
• Molecular Formula: C18H24O11
• Molecular Weight: 416.38 g/mol
• Exact Mass: 416.13
• IUPAC Name: [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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](OC[C@@H](O)CO)O[C@@H](CO)[C@H]1O
• InChI: InChI=1S/C18H24O11/c19-6-10(21)8-27-18-16(26)17(15(25)13(7-20)28-18)29-14(24)4-2-9-1-3-11(22)12(23)5-9/h1-5,10,13,15-23,25-26H,6-8H2/t10-,13-,15+,16-,17+,18-/m0/s1
• InChIKey: JWTZSOKUKPIAJY-HLFCJRJHSA-N
• XLogP: -2.17
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	416.38
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163016085) is [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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](OC[C@@H](O)CO)O[C@@H](CO)[C@H]1O.

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

The InChIKey is JWTZSOKUKPIAJY-HLFCJRJHSA-N. The full InChI is InChI=1S/C18H24O11/c19-6-10(21)8-27-18-16(26)17(15(25)13(7-20)28-18)29-14(24)4-2-9-1-3-11(22)12(23)5-9/h1-5,10,13,15-23,25-26H,6-8H2/t10-,13-,15+,16-,17+,18-/m0/s1.

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

[(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 416.38 g/mol, XLogP of -2.17, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163016085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).