[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate

C30H36O6S — CID 90827234

IUPAC[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2=C3CC(=O)CCC3C3CC[C@@]4(C)C(C3C2)C2CC2[C@@]42CCC(=O)O2)cc1
InChIInChI=1S/C30H36O6S/c1-17-3-6-20(7-4-17)37(33,34)35-16-18-13-24-22(21-8-5-19(31)14-23(18)21)9-11-29(2)28(24)25-15-26(25)30(29)12-10-27(32)36-30/h3-4,6-7,21-22,24-26,28H,5,8-16H2,1-2H3/t21?,22?,24?,25?,26?,28?,29-,30-/m0/s1
InChIKeyFJRGQHPMDDJHDR-HGDMUPGSSA-N
MW524.68 g/mol
LogP5.14
Rot. Bonds4

About [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate

[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90827234) has the molecular formula C30H36O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate
PubChem CID90827234
Molecular FormulaC30H36O6S
Molecular Weight524.68 g/mol
Exact Mass524.22
IUPAC Name[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2=C3CC(=O)CCC3C3CC[C@@]4(C)C(C3C2)C2CC2[C@@]42CCC(=O)O2)cc1
InChIInChI=1S/C30H36O6S/c1-17-3-6-20(7-4-17)37(33,34)35-16-18-13-24-22(21-8-5-19(31)14-23(18)21)9-11-29(2)28(24)25-15-26(25)30(29)12-10-27(32)36-30/h3-4,6-7,21-22,24-26,28H,5,8-16H2,1-2H3/t21?,22?,24?,25?,26?,28?,29-,30-/m0/s1
InChIKeyFJRGQHPMDDJHDR-HGDMUPGSSA-N
XLogP5.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134138293
3-hydroxypregnan-20-one, Derivative of
CID 11944635
(R)-methyl 4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis(tosyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 23250092
methyl 4-[10,13-dimethyl-3-(p-tolylsulfonyloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 495137
[(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate
CID 134880851
Methyl 5beta-(3alpha-tosyloxymethyl)cholinate
CID 11969968
(3beta,5alpha)-21-(Acetyloxy)-3-{[(4-methylphenyl)sulfonyl]oxy}pregnane-11,20-dione
CID 10506735
2-[(10R,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl 4-methylbenzenesulfonate
CID 53852204
3alpha-Toluene-p-sulphonyloxy-5alpha-pregnan-20-one
CID 53885237
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 54132293
methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54398752
[(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 54534590

Frequently Asked Questions

What is the IUPAC name of [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate (CID 90827234) is [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2=C3CC(=O)CCC3C3CC[C@@]4(C)C(C3C2)C2CC2[C@@]42CCC(=O)O2)cc1.
What is the InChIKey of [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FJRGQHPMDDJHDR-HGDMUPGSSA-N. The full InChI is InChI=1S/C30H36O6S/c1-17-3-6-20(7-4-17)37(33,34)35-16-18-13-24-22(21-8-5-19(31)14-23(18)21)9-11-29(2)28(24)25-15-26(25)30(29)12-10-27(32)36-30/h3-4,6-7,21-22,24-26,28H,5,8-16H2,1-2H3/t21?,22?,24?,25?,26?,28?,29-,30-/m0/s1.
What are the key properties of [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate?
[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 524.68 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90827234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).