[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate

C30H35NO11 — CID 171351577

About [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate

[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate (PubChem CID 171351577) has the molecular formula C30H35NO11 and a molecular weight of 585.61 g/mol. Its IUPAC name is [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate
• PubChem CID: 171351577
• Molecular Formula: C30H35NO11
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.22
• IUPAC Name: [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate
• SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(OC(=O)N(C)C)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C30H35NO11/c1-14(2)7-12-18-20(40-30(37)31(4)5)13-19(32)21-23(34)28(42-29-25(36)24(35)22(33)15(3)39-29)26(41-27(18)21)16-8-10-17(38-6)11-9-16/h7-11,13,15,22,24-25,29,32-33,35-36H,12H2,1-6H3/t15-,22-,24+,25+,29-/m0/s1
• InChIKey: IPACJYXRAUYQKB-XLXCCCDPSA-N
• XLogP: 2.95
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate?

The IUPAC name of [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate (CID 171351577) is [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate?

The canonical SMILES for [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate is COc1ccc(-c2oc3c(CC=C(C)C)c(OC(=O)N(C)C)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate?

The InChIKey is IPACJYXRAUYQKB-XLXCCCDPSA-N. The full InChI is InChI=1S/C30H35NO11/c1-14(2)7-12-18-20(40-30(37)31(4)5)13-19(32)21-23(34)28(42-29-25(36)24(35)22(33)15(3)39-29)26(41-27(18)21)16-8-10-17(38-6)11-9-16/h7-11,13,15,22,24-25,29,32-33,35-36H,12H2,1-6H3/t15-,22-,24+,25+,29-/m0/s1.

What are the key properties of [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate?

[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 585.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 171351577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).