methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C30H27NO10 — CID 125429757

About methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 125429757) has the molecular formula C30H27NO10 and a molecular weight of 561.54 g/mol. Its IUPAC name is methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• PubChem CID: 125429757
• Molecular Formula: C30H27NO10
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.16
• IUPAC Name: methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1coc2ccc(OC)cc2c1=O
• InChI: InChI=1S/C30H27NO10/c1-13-26(34)24-15(10-31-13)11-41-30(24)20-8-17(14(2)32)28(36)25(29(20)37)18(9-23(33)39-4)21-12-40-22-6-5-16(38-3)7-19(22)27(21)35/h5-8,10,12,18,30,34,36-37H,9,11H2,1-4H3/t18-,30+/m1/s1
• InChIKey: LJFJYZKGBPZSGZ-JJCDCTGGSA-N
• XLogP: 4.14
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The IUPAC name of methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 125429757) is methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

What is the SMILES notation for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The canonical SMILES for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1coc2ccc(OC)cc2c1=O.

What is the InChIKey of methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The InChIKey is LJFJYZKGBPZSGZ-JJCDCTGGSA-N. The full InChI is InChI=1S/C30H27NO10/c1-13-26(34)24-15(10-31-13)11-41-30(24)20-8-17(14(2)32)28(36)25(29(20)37)18(9-23(33)39-4)21-12-40-22-6-5-16(38-3)7-19(22)27(21)35/h5-8,10,12,18,30,34,36-37H,9,11H2,1-4H3/t18-,30+/m1/s1.

What are the key properties of methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 561.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 125429757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).