5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate

C33H42O15 — CID 174691009

About 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate (PubChem CID 174691009) has the molecular formula C33H42O15 and a molecular weight of 678.68 g/mol. Its IUPAC name is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate
• PubChem CID: 174691009
• Molecular Formula: C33H42O15
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.25
• IUPAC Name: 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate
• SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)C2O)cc1.O
• InChI: InChI=1S/C33H40O14.H2O/c1-13(2)5-10-17-19(45-33-29(42)27(40)24(37)20(12-34)46-33)11-18(35)21-25(38)22(32-28(41)26(39)23(36)14(3)44-32)30(47-31(17)21)15-6-8-16(43-4)9-7-15;/h5-9,11,14,20,23-24,26-29,32-37,39-42H,10,12H2,1-4H3;1H2/t14-,20-,23-,24-,26+,27+,28?,29-,32+,33-;/m0./s1
• InChIKey: AWPOGQKWCBSQNA-RZWZMKTDSA-N
• XLogP: -0.42
• TPSA: 260.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate?

The IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate (CID 174691009) is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate.

What is the SMILES notation for 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate?

The canonical SMILES for 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate is COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)C2O)cc1.O.

What is the InChIKey of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate?

The InChIKey is AWPOGQKWCBSQNA-RZWZMKTDSA-N. The full InChI is InChI=1S/C33H40O14.H2O/c1-13(2)5-10-17-19(45-33-29(42)27(40)24(37)20(12-34)46-33)11-18(35)21-25(38)22(32-28(41)26(39)23(36)14(3)44-32)30(47-31(17)21)15-6-8-16(43-4)9-7-15;/h5-9,11,14,20,23-24,26-29,32-37,39-42H,10,12H2,1-4H3;1H2/t14-,20-,23-,24-,26+,27+,28?,29-,32+,33-;/m0./s1.

What are the key properties of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate?

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate has a molecular weight of 678.68 g/mol, XLogP of -0.42, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate is sourced from PubChem (CID 174691009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).