methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate

C32H26O8S2 — CID 10077346

IUPACmethyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate
SMILESCOC(=O)C1CC(=O)c2c(cc3ccccc3c2O)C1SSC1c2cc3ccccc3c(O)c2C(=O)CC1C(=O)OC
InChIInChI=1S/C32H26O8S2/c1-39-31(37)21-13-23(33)25-19(11-15-7-3-5-9-17(15)27(25)35)29(21)41-42-30-20-12-16-8-4-6-10-18(16)28(36)26(20)24(34)14-22(30)32(38)40-2/h3-12,21-22,29-30,35-36H,13-14H2,1-2H3
InChIKeyOOVFTESEGIKJPH-UHFFFAOYSA-N
MW602.69 g/mol
LogP6.32
Rot. Bonds5

About methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate

methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate (PubChem CID 10077346) has the molecular formula C32H26O8S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate
PubChem CID10077346
Molecular FormulaC32H26O8S2
Molecular Weight602.69 g/mol
Exact Mass602.11
IUPAC Namemethyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate
SMILESCOC(=O)C1CC(=O)c2c(cc3ccccc3c2O)C1SSC1c2cc3ccccc3c(O)c2C(=O)CC1C(=O)OC
InChIInChI=1S/C32H26O8S2/c1-39-31(37)21-13-23(33)25-19(11-15-7-3-5-9-17(15)27(25)35)29(21)41-42-30-20-12-16-8-4-6-10-18(16)28(36)26(20)24(34)14-22(30)32(38)40-2/h3-12,21-22,29-30,35-36H,13-14H2,1-2H3
InChIKeyOOVFTESEGIKJPH-UHFFFAOYSA-N
XLogP6.32
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-hydroxy-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylate
CID 67721058
(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione
CID 67721468
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
4-hydroxy-1-phenyl-1H-benzo[f][2]benzofuran-3-one
CID 132530161
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
(3S)-3-methoxy-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 139122410
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
CID 67721063
1-(2-methoxyethoxy)-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-ol
CID 57237218

Frequently Asked Questions

What is the IUPAC name of methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate?
The IUPAC name of methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate (CID 10077346) is methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate.
What is the SMILES notation for methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate?
The canonical SMILES for methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate is COC(=O)C1CC(=O)c2c(cc3ccccc3c2O)C1SSC1c2cc3ccccc3c(O)c2C(=O)CC1C(=O)OC.
What is the InChIKey of methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate?
The InChIKey is OOVFTESEGIKJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8S2/c1-39-31(37)21-13-23(33)25-19(11-15-7-3-5-9-17(15)27(25)35)29(21)41-42-30-20-12-16-8-4-6-10-18(16)28(36)26(20)24(34)14-22(30)32(38)40-2/h3-12,21-22,29-30,35-36H,13-14H2,1-2H3.
What are the key properties of methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate?
methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-hydroxy-1-[(10-hydroxy-2-methoxycarbonyl-4-oxo-2,3-dihydro-1H-anthracen-1-yl)disulfanyl]-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylate is sourced from PubChem (CID 10077346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).