1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

C30H38O14 — CID 139658628

About 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 139658628) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 139658628
• Molecular Formula: C30H38O14
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)[C@]2(CO)OC(CCc3ccc(O)c(O)c3)[C@H](O)[C@](O)(C3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)cc1O
• InChI: InChI=1S/C30H38O14/c1-14-23(36)24(37)25(38)27(43-14)30(41)26(39)21(9-5-15-3-7-17(32)18(33)11-15)44-29(13-31,28(30)40)22(35)10-6-16-4-8-20(42-2)19(34)12-16/h3-4,6-8,10-12,14,21,23-28,31-34,36-41H,5,9,13H2,1-2H3/t14-,21?,23-,24+,25+,26-,27?,28+,29-,30-/m0/s1
• InChIKey: NKADYUVSBSOYRA-WYSNMLOVSA-N
• XLogP: -1.52
• TPSA: 247.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 139658628) is 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)[C@]2(CO)OC(CCc3ccc(O)c(O)c3)[C@H](O)[C@](O)(C3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)cc1O.

What is the InChIKey of 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is NKADYUVSBSOYRA-WYSNMLOVSA-N. The full InChI is InChI=1S/C30H38O14/c1-14-23(36)24(37)25(38)27(43-14)30(41)26(39)21(9-5-15-3-7-17(32)18(33)11-15)44-29(13-31,28(30)40)22(35)10-6-16-4-8-20(42-2)19(34)12-16/h3-4,6-8,10-12,14,21,23-28,31-34,36-41H,5,9,13H2,1-2H3/t14-,21?,23-,24+,25+,26-,27?,28+,29-,30-/m0/s1.

What are the key properties of 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?

1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 622.62 g/mol, XLogP of -1.52, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139658628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).