6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione

C32H32O8S2 — CID 53353358

IUPAC6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
SMILESCOc1ccc(Sc2cc(O)c3c(c2O)C(=O)C=C(C(CC=C(C)C)Sc2ccc(OC)c(OC)c2)C3=O)cc1OC
InChIInChI=1S/C32H32O8S2/c1-17(2)7-12-27(41-18-8-10-23(37-3)25(13-18)39-5)20-15-21(33)30-29(31(20)35)22(34)16-28(32(30)36)42-19-9-11-24(38-4)26(14-19)40-6/h7-11,13-16,27,34,36H,12H2,1-6H3
InChIKeyVPQQAGFYDNJAKI-UHFFFAOYSA-N
MW608.73 g/mol
LogP7.11
Rot. Bonds11

About 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione

6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 53353358) has the molecular formula C32H32O8S2 and a molecular weight of 608.73 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID53353358
Molecular FormulaC32H32O8S2
Molecular Weight608.73 g/mol
Exact Mass608.15
IUPAC Name6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
SMILESCOc1ccc(Sc2cc(O)c3c(c2O)C(=O)C=C(C(CC=C(C)C)Sc2ccc(OC)c(OC)c2)C3=O)cc1OC
InChIInChI=1S/C32H32O8S2/c1-17(2)7-12-27(41-18-8-10-23(37-3)25(13-18)39-5)20-15-21(33)30-29(31(20)35)22(34)16-28(32(30)36)42-19-9-11-24(38-4)26(14-19)40-6/h7-11,13-16,27,34,36H,12H2,1-6H3
InChIKeyVPQQAGFYDNJAKI-UHFFFAOYSA-N
XLogP7.11
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
CID 11431787
6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353261
S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate
CID 141163844
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;methoxymethane
CID 174526528
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035475
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione (CID 53353358) is 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione is COc1ccc(Sc2cc(O)c3c(c2O)C(=O)C=C(C(CC=C(C)C)Sc2ccc(OC)c(OC)c2)C3=O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is VPQQAGFYDNJAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O8S2/c1-17(2)7-12-27(41-18-8-10-23(37-3)25(13-18)39-5)20-15-21(33)30-29(31(20)35)22(34)16-28(32(30)36)42-19-9-11-24(38-4)26(14-19)40-6/h7-11,13-16,27,34,36H,12H2,1-6H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 608.73 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 53353358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).