(2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

C30H27NO11 — CID 98085575

About (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

(2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (PubChem CID 98085575) has the molecular formula C30H27NO11 and a molecular weight of 577.54 g/mol. Its IUPAC name is (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
• PubChem CID: 98085575
• Molecular Formula: C30H27NO11
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.16
• IUPAC Name: (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
• SMILES: COc1cc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc(OC)c1OC
• InChI: InChI=1S/C30H27NO11/c1-34-18-10-14(11-19(35-2)25(18)38-5)31-29(32)27-21(16-12-20(36-3)26-28(24(16)37-4)40-13-39-26)22-23(42-27)15-8-6-7-9-17(15)41-30(22)33/h6-12,21,27H,13H2,1-5H3,(H,31,32)/t21-,27-/m0/s1
• InChIKey: FZYOWMYFBBSEFH-IDISGSTGSA-N
• XLogP: 4.10
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?

The IUPAC name of (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (CID 98085575) is (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.

What is the SMILES notation for (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?

The canonical SMILES for (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is COc1cc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc(OC)c1OC.

What is the InChIKey of (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?

The InChIKey is FZYOWMYFBBSEFH-IDISGSTGSA-N. The full InChI is InChI=1S/C30H27NO11/c1-34-18-10-14(11-19(35-2)25(18)38-5)31-29(32)27-21(16-12-20(36-3)26-28(24(16)37-4)40-13-39-26)22-23(42-27)15-8-6-7-9-17(15)41-30(22)33/h6-12,21,27H,13H2,1-5H3,(H,31,32)/t21-,27-/m0/s1.

What are the key properties of (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?

(2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 98085575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).