[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate

C27H33ClO6S — CID 121448200

IUPAC[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H33ClO6S/c1-4-5-11-26-21(16(2)15-33-25(26)30)14-23(34-35(31,32)20-8-6-19(28)7-9-20)27-12-10-18(13-22(26)27)17(3)24(27)29/h6-9,16,18,21-23H,3-5,10-15H2,1-2H3/t16-,18+,21?,22?,23-,26?,27-/m1/s1
InChIKeyJIPDVXMZCMGFPK-JCFCKJSESA-N
MW521.08 g/mol
LogP5.34
Rot. Bonds6

About [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate

[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate (PubChem CID 121448200) has the molecular formula C27H33ClO6S and a molecular weight of 521.08 g/mol. Its IUPAC name is [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate
PubChem CID121448200
Molecular FormulaC27H33ClO6S
Molecular Weight521.08 g/mol
Exact Mass520.17
IUPAC Name[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H33ClO6S/c1-4-5-11-26-21(16(2)15-33-25(26)30)14-23(34-35(31,32)20-8-6-19(28)7-9-20)27-12-10-18(13-22(26)27)17(3)24(27)29/h6-9,16,18,21-23H,3-5,10-15H2,1-2H3/t16-,18+,21?,22?,23-,26?,27-/m1/s1
InChIKeyJIPDVXMZCMGFPK-JCFCKJSESA-N
XLogP5.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate (CID 121448200) is [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate is C=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate?
The InChIKey is JIPDVXMZCMGFPK-JCFCKJSESA-N. The full InChI is InChI=1S/C27H33ClO6S/c1-4-5-11-26-21(16(2)15-33-25(26)30)14-23(34-35(31,32)20-8-6-19(28)7-9-20)27-12-10-18(13-22(26)27)17(3)24(27)29/h6-9,16,18,21-23H,3-5,10-15H2,1-2H3/t16-,18+,21?,22?,23-,26?,27-/m1/s1.
What are the key properties of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate?
[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate has a molecular weight of 521.08 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 121448200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).