methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate

C30H26O12 — CID 14973093

IUPACmethyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate
SMILESCOC(=O)CC1=Cc2c(c(OC)cc(OC)c2-c2c(OC)cc(OC)c3c2C=C(CC(=O)OC)C(=O)C3=O)C(=O)C1=O
InChIInChI=1S/C30H26O12/c1-37-17-11-19(39-3)25-15(7-13(9-21(31)41-5)27(33)29(25)35)23(17)24-16-8-14(10-22(32)42-6)28(34)30(36)26(16)20(40-4)12-18(24)38-2/h7-8,11-12H,9-10H2,1-6H3
InChIKeyCRCWAWBEXVLMCH-UHFFFAOYSA-N
MW578.53 g/mol
LogP2.81
Rot. Bonds9

About methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate

methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate (PubChem CID 14973093) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate
PubChem CID14973093
Molecular FormulaC30H26O12
Molecular Weight578.53 g/mol
Exact Mass578.14
IUPAC Namemethyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate
SMILESCOC(=O)CC1=Cc2c(c(OC)cc(OC)c2-c2c(OC)cc(OC)c3c2C=C(CC(=O)OC)C(=O)C3=O)C(=O)C1=O
InChIInChI=1S/C30H26O12/c1-37-17-11-19(39-3)25-15(7-13(9-21(31)41-5)27(33)29(25)35)23(17)24-16-8-14(10-22(32)42-6)28(34)30(36)26(16)20(40-4)12-18(24)38-2/h7-8,11-12H,9-10H2,1-6H3
InChIKeyCRCWAWBEXVLMCH-UHFFFAOYSA-N
XLogP2.81
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate with MolForge

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Related Compounds

methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
methyl 2-(2-ethyl-6-methoxy-4-methylphenyl)acetate
CID 59302016
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691
methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate
CID 175431518
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate (CID 14973093) is methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate is COC(=O)CC1=Cc2c(c(OC)cc(OC)c2-c2c(OC)cc(OC)c3c2C=C(CC(=O)OC)C(=O)C3=O)C(=O)C1=O.
What is the InChIKey of methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate?
The InChIKey is CRCWAWBEXVLMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O12/c1-37-17-11-19(39-3)25-15(7-13(9-21(31)41-5)27(33)29(25)35)23(17)24-16-8-14(10-22(32)42-6)28(34)30(36)26(16)20(40-4)12-18(24)38-2/h7-8,11-12H,9-10H2,1-6H3.
What are the key properties of methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate?
methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate has a molecular weight of 578.53 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate is sourced from PubChem (CID 14973093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).