[(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C33H44O15 — CID 10604577

About [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 10604577) has the molecular formula C33H44O15 and a molecular weight of 680.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 10604577
• Molecular Formula: C33H44O15
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.27
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCC(C)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC
• InChI: InChI=1S/C33H44O15/c1-16(5-6-19-8-11-22(42-3)23(14-19)43-4)45-33-30(41)31(48-32-29(40)28(39)26(37)17(2)46-32)27(38)24(47-33)15-44-25(36)12-9-18-7-10-20(34)21(35)13-18/h7-14,16-17,24,26-35,37-41H,5-6,15H2,1-4H3/b12-9+/t16?,17-,24+,26-,27+,28+,29+,30+,31-,32-,33+/m0/s1
• InChIKey: XZJRUSJBBUMNLT-FZGOLAGASA-N
• XLogP: 0.37
• TPSA: 223.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
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 [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 10604577) is [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1ccc(CCC(C)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is XZJRUSJBBUMNLT-FZGOLAGASA-N. The full InChI is InChI=1S/C33H44O15/c1-16(5-6-19-8-11-22(42-3)23(14-19)43-4)45-33-30(41)31(48-32-29(40)28(39)26(37)17(2)46-32)27(38)24(47-33)15-44-25(36)12-9-18-7-10-20(34)21(35)13-18/h7-14,16-17,24,26-35,37-41H,5-6,15H2,1-4H3/b12-9+/t16?,17-,24+,26-,27+,28+,29+,30+,31-,32-,33+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 680.70 g/mol, XLogP of 0.37, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10604577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).