[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate

C26H36O7S — CID 101155529

IUPAC[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(C)=O)C2(C)C(OS(=O)(=O)c3ccc(C)cc3)C3CC(C)C2C3C1(C)C
InChIInChI=1S/C26H36O7S/c1-14-8-10-18(11-9-14)34(29,30)33-24-19-12-15(2)22-23(19)25(5,6)20(31-16(3)27)13-21(26(22,24)7)32-17(4)28/h8-11,15,19-24H,12-13H2,1-7H3/t15?,19?,20-,21-,22?,23?,24?,26?/m1/s1
InChIKeyBONSMDDCFXNIGT-BVBIOTJZSA-N
MW492.63 g/mol
LogP4.27
Rot. Bonds5

About [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate

[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate (PubChem CID 101155529) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate.

Molecular Properties

Compound Name[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate
PubChem CID101155529
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(C)=O)C2(C)C(OS(=O)(=O)c3ccc(C)cc3)C3CC(C)C2C3C1(C)C
InChIInChI=1S/C26H36O7S/c1-14-8-10-18(11-9-14)34(29,30)33-24-19-12-15(2)22-23(19)25(5,6)20(31-16(3)27)13-21(26(22,24)7)32-17(4)28/h8-11,15,19-24H,12-13H2,1-7H3/t15?,19?,20-,21-,22?,23?,24?,26?/m1/s1
InChIKeyBONSMDDCFXNIGT-BVBIOTJZSA-N
XLogP4.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
CID 11167026
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897156
[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
CID 58419243
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
The IUPAC name of [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate (CID 101155529) is [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate.
What is the SMILES notation for [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
The canonical SMILES for [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate is CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C2(C)C(OS(=O)(=O)c3ccc(C)cc3)C3CC(C)C2C3C1(C)C.
What is the InChIKey of [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
The InChIKey is BONSMDDCFXNIGT-BVBIOTJZSA-N. The full InChI is InChI=1S/C26H36O7S/c1-14-8-10-18(11-9-14)34(29,30)33-24-19-12-15(2)22-23(19)25(5,6)20(31-16(3)27)13-21(26(22,24)7)32-17(4)28/h8-11,15,19-24H,12-13H2,1-7H3/t15?,19?,20-,21-,22?,23?,24?,26?/m1/s1.
What are the key properties of [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate has a molecular weight of 492.63 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate is sourced from PubChem (CID 101155529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).