methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C22H20O7 — CID 15559458

IUPACmethyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCC[C@@]1(O)CCc2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H20O7/c1-3-22(28)8-7-10-12(17(22)21(27)29-2)9-13-16(19(10)25)20(26)15-11(18(13)24)5-4-6-14(15)23/h4-6,9,17,23,25,28H,3,7-8H2,1-2H3/t17-,22+/m0/s1
InChIKeyINYMGFOOIHFPOO-HTAPYJJXSA-N
MW396.40 g/mol
LogP2.22
Rot. Bonds2

About methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 15559458) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID15559458
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Namemethyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCC[C@@]1(O)CCc2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H20O7/c1-3-22(28)8-7-10-12(17(22)21(27)29-2)9-13-16(19(10)25)20(26)15-11(18(13)24)5-4-6-14(15)23/h4-6,9,17,23,25,28H,3,7-8H2,1-2H3/t17-,22+/m0/s1
InChIKeyINYMGFOOIHFPOO-HTAPYJJXSA-N
XLogP2.22
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 15559458) is methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is CC[C@@]1(O)CCc2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The InChIKey is INYMGFOOIHFPOO-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H20O7/c1-3-22(28)8-7-10-12(17(22)21(27)29-2)9-13-16(19(10)25)20(26)15-11(18(13)24)5-4-6-14(15)23/h4-6,9,17,23,25,28H,3,7-8H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 15559458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).