methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C28H24O8 — CID 10838702

IUPACmethyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCCOc1c2c(cc3c1C(=O)c1c(O)cc(OC)cc1C3=O)-c1c(cc(C)c(C(=O)OC)c1O)CC2
InChIInChI=1S/C28H24O8/c1-5-36-27-15-7-6-13-8-12(2)20(28(33)35-4)25(31)21(13)16(15)11-18-23(27)26(32)22-17(24(18)30)9-14(34-3)10-19(22)29/h8-11,29,31H,5-7H2,1-4H3
InChIKeyJROHQLANQKYYHF-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.14
Rot. Bonds4

About methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 10838702) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
PubChem CID10838702
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Namemethyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCCOc1c2c(cc3c1C(=O)c1c(O)cc(OC)cc1C3=O)-c1c(cc(C)c(C(=O)OC)c1O)CC2
InChIInChI=1S/C28H24O8/c1-5-36-27-15-7-6-13-8-12(2)20(28(33)35-4)25(31)21(13)16(15)11-18-23(27)26(32)22-17(24(18)30)9-14(34-3)10-19(22)29/h8-11,29,31H,5-7H2,1-4H3
InChIKeyJROHQLANQKYYHF-UHFFFAOYSA-N
XLogP4.14
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate with MolForge

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Related Compounds

methyl 1,7,9,11-tetramethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 11005618
methyl 1-hydroxy-7,12-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-2-carboxylate
CID 11025259
methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 46201084
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
CID 11799167
2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
CID 71481936
2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
CID 91370170
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 11394165
methyl 4-ethoxy-2,6-dimethylbenzoate
CID 82552476
(2S)-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 162822824

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The IUPAC name of methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 10838702) is methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.
What is the SMILES notation for methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The canonical SMILES for methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is CCOc1c2c(cc3c1C(=O)c1c(O)cc(OC)cc1C3=O)-c1c(cc(C)c(C(=O)OC)c1O)CC2.
What is the InChIKey of methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The InChIKey is JROHQLANQKYYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8/c1-5-36-27-15-7-6-13-8-12(2)20(28(33)35-4)25(31)21(13)16(15)11-18-23(27)26(32)22-17(24(18)30)9-14(34-3)10-19(22)29/h8-11,29,31H,5-7H2,1-4H3.
What are the key properties of methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 488.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 10838702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).