1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate

C25H26O6S — CID 88672514

IUPAC1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc2cc(C3(C(C)OS(=O)(=O)c4ccc(C)cc4)OCC=CCO3)ccc2c1
InChIInChI=1S/C25H26O6S/c1-18-6-12-24(13-7-18)32(26,27)31-19(2)25(29-14-4-5-15-30-25)22-10-8-21-17-23(28-3)11-9-20(21)16-22/h4-13,16-17,19H,14-15H2,1-3H3
InChIKeyXMTQIARYVUMJLT-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate

1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 88672514) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID88672514
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Name1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc2cc(C3(C(C)OS(=O)(=O)c4ccc(C)cc4)OCC=CCO3)ccc2c1
InChIInChI=1S/C25H26O6S/c1-18-6-12-24(13-7-18)32(26,27)31-19(2)25(29-14-4-5-15-30-25)22-10-8-21-17-23(28-3)11-9-20(21)16-22/h4-13,16-17,19H,14-15H2,1-3H3
InChIKeyXMTQIARYVUMJLT-UHFFFAOYSA-N
XLogP4.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane
CID 18602098
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane
CID 54472939
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073564
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
CID 177008784
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(1-chloroethyl)-2-(6-methoxynaphthalen-2-yl)-4-methyl-1,3-dioxolane
CID 19763892
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)sulfonylethanone
CID 135020171
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
3-methoxy-3-(6-methoxynaphthalen-2-yl)oxetane
CID 116876018
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate (CID 88672514) is 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate is COc1ccc2cc(C3(C(C)OS(=O)(=O)c4ccc(C)cc4)OCC=CCO3)ccc2c1.
What is the InChIKey of 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is XMTQIARYVUMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-18-6-12-24(13-7-18)32(26,27)31-19(2)25(29-14-4-5-15-30-25)22-10-8-21-17-23(28-3)11-9-20(21)16-22/h4-13,16-17,19H,14-15H2,1-3H3.
What are the key properties of 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate?
1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 454.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88672514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).