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

C29H31NO10 — CID 122170153

IUPACmethyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)c(C(C)=O)cc(C2OCc3cnc(C)c(O)c32)c1O
InChIInChI=1S/C29H31NO10/c1-13-25(33)23-16(11-30-13)12-40-28(23)19-9-17(14(2)31)26(34)24(27(19)35)18(10-22(32)38-5)15-7-20(36-3)29(39-6)21(8-15)37-4/h7-9,11,18,28,33-35H,10,12H2,1-6H3
InChIKeyOOBYRKMMONJNMA-UHFFFAOYSA-N
MW553.56 g/mol
LogP4.05
Rot. Bonds9

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

methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 122170153) has the molecular formula C29H31NO10 and a molecular weight of 553.56 g/mol. Its IUPAC name is methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID122170153
Molecular FormulaC29H31NO10
Molecular Weight553.56 g/mol
Exact Mass553.19
IUPAC Namemethyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)c(C(C)=O)cc(C2OCc3cnc(C)c(O)c32)c1O
InChIInChI=1S/C29H31NO10/c1-13-25(33)23-16(11-30-13)12-40-28(23)19-9-17(14(2)31)26(34)24(27(19)35)18(10-22(32)38-5)15-7-20(36-3)29(39-6)21(8-15)37-4/h7-9,11,18,28,33-35H,10,12H2,1-6H3
InChIKeyOOBYRKMMONJNMA-UHFFFAOYSA-N
XLogP4.05
TPSA153.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate (CID 122170153) is methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate is COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)c(C(C)=O)cc(C2OCc3cnc(C)c(O)c32)c1O.
What is the InChIKey of methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is OOBYRKMMONJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO10/c1-13-25(33)23-16(11-30-13)12-40-28(23)19-9-17(14(2)31)26(34)24(27(19)35)18(10-22(32)38-5)15-7-20(36-3)29(39-6)21(8-15)37-4/h7-9,11,18,28,33-35H,10,12H2,1-6H3.
What are the key properties of methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 553.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 122170153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).