6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione

C20H26O7S — CID 175322275

IUPAC6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCS(=O)(=O)C(CC(C)(C)CO)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C20H26O7S/c1-6-28(24,25)16(10-20(2,3)11-21)12-9-15(26-4)17-13(22)7-8-14(23)18(17)19(12)27-5/h7-9,16,21H,6,10-11H2,1-5H3
InChIKeyJLLGHOCMKIKSAK-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.52
Rot. Bonds8

About 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione

6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 175322275) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID175322275
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCS(=O)(=O)C(CC(C)(C)CO)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C20H26O7S/c1-6-28(24,25)16(10-20(2,3)11-21)12-9-15(26-4)17-13(22)7-8-14(23)18(17)19(12)27-5/h7-9,16,21H,6,10-11H2,1-5H3
InChIKeyJLLGHOCMKIKSAK-UHFFFAOYSA-N
XLogP2.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione with MolForge

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Related Compounds

6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 14083913
6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86205895
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate
CID 102023640
6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 85240408
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
CID 177424672
6-[(E)-C-decyl-N-propoxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10551239
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 175322275) is 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione is CCS(=O)(=O)C(CC(C)(C)CO)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is JLLGHOCMKIKSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S/c1-6-28(24,25)16(10-20(2,3)11-21)12-9-15(26-4)17-13(22)7-8-14(23)18(17)19(12)27-5/h7-9,16,21H,6,10-11H2,1-5H3.
What are the key properties of 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione?
6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 410.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 175322275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).