[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate

C30H36O7S — CID 139797074

IUPAC[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC2CCCCO2)C2C4CC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C30H36O7S/c1-15-5-9-18(10-6-15)38(32,33)37-29-22-14-21(28(29)36-30(31)35-23-4-2-3-11-34-23)26-19-13-20(27(22)26)25-17-8-7-16(12-17)24(19)25/h5-10,16-17,19-29H,2-4,11-14H2,1H3
InChIKeyINWWSWYYCGUYSJ-UHFFFAOYSA-N
MW540.68 g/mol
LogP5.09
Rot. Bonds5

About [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate

[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate (PubChem CID 139797074) has the molecular formula C30H36O7S and a molecular weight of 540.68 g/mol. Its IUPAC name is [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
PubChem CID139797074
Molecular FormulaC30H36O7S
Molecular Weight540.68 g/mol
Exact Mass540.22
IUPAC Name[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC2CCCCO2)C2C4CC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C30H36O7S/c1-15-5-9-18(10-6-15)38(32,33)37-29-22-14-21(28(29)36-30(31)35-23-4-2-3-11-34-23)26-19-13-20(27(22)26)25-17-8-7-16(12-17)24(19)25/h5-10,16-17,19-29H,2-4,11-14H2,1H3
InChIKeyINWWSWYYCGUYSJ-UHFFFAOYSA-N
XLogP5.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate
CID 139796913
oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate
CID 139796912
[16-[(2-methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] methanesulfonate
CID 139829032
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459

Frequently Asked Questions

What is the IUPAC name of [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate (CID 139797074) is [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC2CCCCO2)C2C4CC(C5C6C=CC(C6)C45)C32)cc1.
What is the InChIKey of [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
The InChIKey is INWWSWYYCGUYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O7S/c1-15-5-9-18(10-6-15)38(32,33)37-29-22-14-21(28(29)36-30(31)35-23-4-2-3-11-34-23)26-19-13-20(27(22)26)25-17-8-7-16(12-17)24(19)25/h5-10,16-17,19-29H,2-4,11-14H2,1H3.
What are the key properties of [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate has a molecular weight of 540.68 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139797074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).