[1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate

C38H54O7S — CID 151134290

IUPAC[1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate
SMILESCCCCCC=CCCCC12OC(C3C4CCC(C4)C31)C1C3CC(C(OS(=O)(=O)c4ccc(C)cc4)C3OC(=O)OC(C)(C)C)C12
InChIInChI=1S/C38H54O7S/c1-6-7-8-9-10-11-12-13-20-38-31-25-17-16-24(21-25)29(31)35(43-38)30-27-22-28(32(30)38)34(33(27)42-36(39)44-37(3,4)5)45-46(40,41)26-18-14-23(2)15-19-26/h10-11,14-15,18-19,24-25,27-35H,6-9,12-13,16-17,20-22H2,1-5H3
InChIKeyMUWODNHORUTZOP-UHFFFAOYSA-N
MW654.91 g/mol
LogP8.39
Rot. Bonds12

About [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate

[1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate (PubChem CID 151134290) has the molecular formula C38H54O7S and a molecular weight of 654.91 g/mol. Its IUPAC name is [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate
PubChem CID151134290
Molecular FormulaC38H54O7S
Molecular Weight654.91 g/mol
Exact Mass654.36
IUPAC Name[1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate
SMILESCCCCCC=CCCCC12OC(C3C4CCC(C4)C31)C1C3CC(C(OS(=O)(=O)c4ccc(C)cc4)C3OC(=O)OC(C)(C)C)C12
InChIInChI=1S/C38H54O7S/c1-6-7-8-9-10-11-12-13-20-38-31-25-17-16-24(21-25)29(31)35(43-38)30-27-22-28(32(30)38)34(33(27)42-36(39)44-37(3,4)5)45-46(40,41)26-18-14-23(2)15-19-26/h10-11,14-15,18-19,24-25,27-35H,6-9,12-13,16-17,20-22H2,1-5H3
InChIKeyMUWODNHORUTZOP-UHFFFAOYSA-N
XLogP8.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate (CID 151134290) is [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate is CCCCCC=CCCCC12OC(C3C4CCC(C4)C31)C1C3CC(C(OS(=O)(=O)c4ccc(C)cc4)C3OC(=O)OC(C)(C)C)C12.
What is the InChIKey of [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is MUWODNHORUTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O7S/c1-6-7-8-9-10-11-12-13-20-38-31-25-17-16-24(21-25)29(31)35(43-38)30-27-22-28(32(30)38)34(33(27)42-36(39)44-37(3,4)5)45-46(40,41)26-18-14-23(2)15-19-26/h10-11,14-15,18-19,24-25,27-35H,6-9,12-13,16-17,20-22H2,1-5H3.
What are the key properties of [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate?
[1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 654.91 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 151134290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).