ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate

C27H30O11 — CID 22853408

IUPACethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate
SMILESCCOC(=O)c1c(OC)cc2c(c1C)C(=O)c1cc([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c(OC)c1C2=O
InChIInChI=1S/C27H30O11/c1-7-37-27(33)17-10(2)16-13(9-15(17)34-4)21(30)18-12(20(16)29)8-14(25(35-5)26(18)36-6)24-23(32)22(31)19(28)11(3)38-24/h8-9,11,19,22-24,28,31-32H,7H2,1-6H3/t11-,19+,22+,23+,24+/m0/s1
InChIKeyBJZIMUKYZMJYNY-LVXCHSILSA-N
MW530.53 g/mol
LogP1.52
Rot. Bonds6

About ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate

ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate (PubChem CID 22853408) has the molecular formula C27H30O11 and a molecular weight of 530.53 g/mol. Its IUPAC name is ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate
PubChem CID22853408
Molecular FormulaC27H30O11
Molecular Weight530.53 g/mol
Exact Mass530.18
IUPAC Nameethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate
SMILESCCOC(=O)c1c(OC)cc2c(c1C)C(=O)c1cc([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c(OC)c1C2=O
InChIInChI=1S/C27H30O11/c1-7-37-27(33)17-10(2)16-13(9-15(17)34-4)21(30)18-12(20(16)29)8-14(25(35-5)26(18)36-6)24-23(32)22(31)19(28)11(3)38-24/h8-9,11,19,22-24,28,31-32H,7H2,1-6H3/t11-,19+,22+,23+,24+/m0/s1
InChIKeyBJZIMUKYZMJYNY-LVXCHSILSA-N
XLogP1.52
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate?
The IUPAC name of ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate (CID 22853408) is ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate.
What is the SMILES notation for ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate?
The canonical SMILES for ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate is CCOC(=O)c1c(OC)cc2c(c1C)C(=O)c1cc([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c(OC)c1C2=O.
What is the InChIKey of ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate?
The InChIKey is BJZIMUKYZMJYNY-LVXCHSILSA-N. The full InChI is InChI=1S/C27H30O11/c1-7-37-27(33)17-10(2)16-13(9-15(17)34-4)21(30)18-12(20(16)29)8-14(25(35-5)26(18)36-6)24-23(32)22(31)19(28)11(3)38-24/h8-9,11,19,22-24,28,31-32H,7H2,1-6H3/t11-,19+,22+,23+,24+/m0/s1.
What are the key properties of ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate?
ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate has a molecular weight of 530.53 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5,6-trimethoxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-2-carboxylate is sourced from PubChem (CID 22853408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).