[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C17H18O10 — CID 68734608

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 68734608) has the molecular formula C17H18O10 and a molecular weight of 382.32 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 68734608
• Molecular Formula: C17H18O10
• Molecular Weight: 382.32 g/mol
• Exact Mass: 382.09
• IUPAC Name: [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2=C(O)[C@@H]([C@@H](O)CO)OC2=O)cc(OC)c1O
• InChI: InChI=1S/C17H18O10/c1-24-10-5-8(6-11(25-2)13(10)21)3-4-12(20)26-16-14(22)15(9(19)7-18)27-17(16)23/h3-6,9,15,18-19,21-22H,7H2,1-2H3/t9-,15+/m0/s1
• InChIKey: ACCRBLKCUMORGY-BJOHPYRUSA-N
• XLogP: 0.01
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.32
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 68734608) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2=C(O)[C@@H]([C@@H](O)CO)OC2=O)cc(OC)c1O.

What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is ACCRBLKCUMORGY-BJOHPYRUSA-N. The full InChI is InChI=1S/C17H18O10/c1-24-10-5-8(6-11(25-2)13(10)21)3-4-12(20)26-16-14(22)15(9(19)7-18)27-17(16)23/h3-6,9,15,18-19,21-22H,7H2,1-2H3/t9-,15+/m0/s1.

What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 382.32 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 68734608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).