5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol

C30H46O5S — CID 91900119

IUPAC5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol
SMILESCCCCCCCCCCCCCCCC/C=C/S(=O)c1cc(O)c2c(OC)ccc(OC)c2c1O
InChIInChI=1S/C30H46O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36(33)27-23-24(31)28-25(34-2)20-21-26(35-3)29(28)30(27)32/h19-23,31-32H,4-18H2,1-3H3/b22-19+
InChIKeyDDGHBVYYKKWBIB-ZBJSNUHESA-N
MW518.76 g/mol
LogP8.76
Rot. Bonds19

About 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol

5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol (PubChem CID 91900119) has the molecular formula C30H46O5S and a molecular weight of 518.76 g/mol. Its IUPAC name is 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol.

Molecular Properties

Compound Name5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol
PubChem CID91900119
Molecular FormulaC30H46O5S
Molecular Weight518.76 g/mol
Exact Mass518.31
IUPAC Name5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol
SMILESCCCCCCCCCCCCCCCC/C=C/S(=O)c1cc(O)c2c(OC)ccc(OC)c2c1O
InChIInChI=1S/C30H46O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36(33)27-23-24(31)28-25(34-2)20-21-26(35-3)29(28)30(27)32/h19-23,31-32H,4-18H2,1-3H3/b22-19+
InChIKeyDDGHBVYYKKWBIB-ZBJSNUHESA-N
XLogP8.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
CID 91900127
2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol
CID 91900106
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
non-1-enylsulfinylbenzene
CID 71319651
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
(Z)-N-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide
CID 66562707
N-dodec-1-enyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 57250205
1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one
CID 11220805
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
CID 172560348
2-(4-hydroxy-3-methoxyphenyl)icos-11-enamide
CID 57346587
2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol
CID 5387960

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol?
The IUPAC name of 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol (CID 91900119) is 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol.
What is the SMILES notation for 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol?
The canonical SMILES for 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol is CCCCCCCCCCCCCCCC/C=C/S(=O)c1cc(O)c2c(OC)ccc(OC)c2c1O.
What is the InChIKey of 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol?
The InChIKey is DDGHBVYYKKWBIB-ZBJSNUHESA-N. The full InChI is InChI=1S/C30H46O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36(33)27-23-24(31)28-25(34-2)20-21-26(35-3)29(28)30(27)32/h19-23,31-32H,4-18H2,1-3H3/b22-19+.
What are the key properties of 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol?
5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol has a molecular weight of 518.76 g/mol, XLogP of 8.76, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol is sourced from PubChem (CID 91900119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).