dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate

C33H26O8S — CID 91746015

IUPACdimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2cc3c(c4ccccc24)Oc2c(ccc4ccccc24)C3(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C33H26O8S/c1-33(2)26-14-13-19-9-5-6-10-23(19)29(26)40-30-25-12-8-7-11-24(25)28(18-27(30)33)42(36,37)41-22-16-20(31(34)38-3)15-21(17-22)32(35)39-4/h5-18H,1-4H3
InChIKeyDCOIJJMIPCQRKC-UHFFFAOYSA-N
MW582.63 g/mol
LogP6.77
Rot. Bonds5

About dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate

dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate (PubChem CID 91746015) has the molecular formula C33H26O8S and a molecular weight of 582.63 g/mol. Its IUPAC name is dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate
PubChem CID91746015
Molecular FormulaC33H26O8S
Molecular Weight582.63 g/mol
Exact Mass582.13
IUPAC Namedimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2cc3c(c4ccccc24)Oc2c(ccc4ccccc24)C3(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C33H26O8S/c1-33(2)26-14-13-19-9-5-6-10-23(19)29(26)40-30-25-12-8-7-11-24(25)28(18-27(30)33)42(36,37)41-22-16-20(31(34)38-3)15-21(17-22)32(35)39-4/h5-18H,1-4H3
InChIKeyDCOIJJMIPCQRKC-UHFFFAOYSA-N
XLogP6.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate (CID 91746015) is dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OS(=O)(=O)c2cc3c(c4ccccc24)Oc2c(ccc4ccccc24)C3(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate?
The InChIKey is DCOIJJMIPCQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O8S/c1-33(2)26-14-13-19-9-5-6-10-23(19)29(26)40-30-25-12-8-7-11-24(25)28(18-27(30)33)42(36,37)41-22-16-20(31(34)38-3)15-21(17-22)32(35)39-4/h5-18H,1-4H3.
What are the key properties of dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate?
dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate has a molecular weight of 582.63 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)sulfonyloxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 91746015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).