methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate

C32H36O14 — CID 99999484

IUPACmethyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C(O)C1=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C32H36O14/c1-39-19-13-23(43-5)21(41-3)9-15(19)17(11-25(33)45-7)27-29(35)31(37)28(32(38)30(27)36)18(12-26(34)46-8)16-10-22(42-4)24(44-6)14-20(16)40-2/h9-10,13-14,17-18,35,38H,11-12H2,1-8H3/t17-,18-/m1/s1
InChIKeyHVDKRQXKVIRKEH-QZTJIDSGSA-N
MW644.63 g/mol
LogP3.51
Rot. Bonds14

About methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate

methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate (PubChem CID 99999484) has the molecular formula C32H36O14 and a molecular weight of 644.63 g/mol. Its IUPAC name is methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate
PubChem CID99999484
Molecular FormulaC32H36O14
Molecular Weight644.63 g/mol
Exact Mass644.21
IUPAC Namemethyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C(O)C1=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C32H36O14/c1-39-19-13-23(43-5)21(41-3)9-15(19)17(11-25(33)45-7)27-29(35)31(37)28(32(38)30(27)36)18(12-26(34)46-8)16-10-22(42-4)24(44-6)14-20(16)40-2/h9-10,13-14,17-18,35,38H,11-12H2,1-8H3/t17-,18-/m1/s1
InChIKeyHVDKRQXKVIRKEH-QZTJIDSGSA-N
XLogP3.51
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate (CID 99999484) is methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate is COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C(O)C1=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate?
The InChIKey is HVDKRQXKVIRKEH-QZTJIDSGSA-N. The full InChI is InChI=1S/C32H36O14/c1-39-19-13-23(43-5)21(41-3)9-15(19)17(11-25(33)45-7)27-29(35)31(37)28(32(38)30(27)36)18(12-26(34)46-8)16-10-22(42-4)24(44-6)14-20(16)40-2/h9-10,13-14,17-18,35,38H,11-12H2,1-8H3/t17-,18-/m1/s1.
What are the key properties of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate?
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate has a molecular weight of 644.63 g/mol, XLogP of 3.51, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 99999484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).