[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] 4-methylbenzenesulfonate

C33H40O7S — CID 139828826

IUPAC[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] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4OC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1
InChIInChI=1S/C33H40O7S/c1-14-5-9-17(10-6-14)41(35,36)40-29-21-13-20(28(29)38-32(34)39-33(2,3)4)26-27(21)31-25-19-12-18(24(25)30(26)37-31)22-15-7-8-16(11-15)23(19)22/h5-10,15-16,18-31H,11-13H2,1-4H3
InChIKeyIQIAJEOVSOVBBH-UHFFFAOYSA-N
MW580.74 g/mol
LogP5.37
Rot. Bonds4

About [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] 4-methylbenzenesulfonate

[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] 4-methylbenzenesulfonate (PubChem CID 139828826) has the molecular formula C33H40O7S and a molecular weight of 580.74 g/mol. Its IUPAC name is [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] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[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] 4-methylbenzenesulfonate
PubChem CID139828826
Molecular FormulaC33H40O7S
Molecular Weight580.74 g/mol
Exact Mass580.25
IUPAC Name[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] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4OC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1
InChIInChI=1S/C33H40O7S/c1-14-5-9-17(10-6-14)41(35,36)40-29-21-13-20(28(29)38-32(34)39-33(2,3)4)26-27(21)31-25-19-12-18(24(25)30(26)37-31)22-15-7-8-16(11-15)23(19)22/h5-10,15-16,18-31H,11-13H2,1-4H3
InChIKeyIQIAJEOVSOVBBH-UHFFFAOYSA-N
XLogP5.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of [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] 4-methylbenzenesulfonate?
The IUPAC name of [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] 4-methylbenzenesulfonate (CID 139828826) is [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] 4-methylbenzenesulfonate.
What is the SMILES notation for [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] 4-methylbenzenesulfonate?
The canonical SMILES for [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] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4OC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1.
What is the InChIKey of [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] 4-methylbenzenesulfonate?
The InChIKey is IQIAJEOVSOVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O7S/c1-14-5-9-17(10-6-14)41(35,36)40-29-21-13-20(28(29)38-32(34)39-33(2,3)4)26-27(21)31-25-19-12-18(24(25)30(26)37-31)22-15-7-8-16(11-15)23(19)22/h5-10,15-16,18-31H,11-13H2,1-4H3.
What are the key properties of [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] 4-methylbenzenesulfonate?
[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] 4-methylbenzenesulfonate has a molecular weight of 580.74 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 4-methylbenzenesulfonate is sourced from PubChem (CID 139828826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).