[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C30H41NO7S — CID 172917673

IUPAC[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@](C)(C/C=N/O)C(=O)[C@H](C)[C@]34CCCC35[C@@H](C[C@@H](C)[C@@]25C)C4)cc1
InChIInChI=1S/C30H41NO7S/c1-19-7-9-23(10-8-19)39(35,36)37-18-25(32)38-24-17-27(4,13-14-31-34)26(33)21(3)29-11-6-12-30(29)22(16-29)15-20(2)28(24,30)5/h7-10,14,20-22,24,34H,6,11-13,15-18H2,1-5H3/b31-14+/t20-,21+,22+,24-,27+,28+,29-,30?/m1/s1
InChIKeyMHAXOLPCUQUZFQ-GVZVBGTISA-N
MW559.73 g/mol
LogP5.30
Rot. Bonds7

About [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 172917673) has the molecular formula C30H41NO7S and a molecular weight of 559.73 g/mol. Its IUPAC name is [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID172917673
Molecular FormulaC30H41NO7S
Molecular Weight559.73 g/mol
Exact Mass559.26
IUPAC Name[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@](C)(C/C=N/O)C(=O)[C@H](C)[C@]34CCCC35[C@@H](C[C@@H](C)[C@@]25C)C4)cc1
InChIInChI=1S/C30H41NO7S/c1-19-7-9-23(10-8-19)39(35,36)37-18-25(32)38-24-17-27(4,13-14-31-34)26(33)21(3)29-11-6-12-30(29)22(16-29)15-20(2)28(24,30)5/h7-10,14,20-22,24,34H,6,11-13,15-18H2,1-5H3/b31-14+/t20-,21+,22+,24-,27+,28+,29-,30?/m1/s1
InChIKeyMHAXOLPCUQUZFQ-GVZVBGTISA-N
XLogP5.30
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Related Compounds

[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 138747149
[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 155439206
[(1'R,3'R,4'S,6'S,7'R,8'R,13'R)-4'-ethyl-3'-hydroxy-7',13'-dimethylspiro[1,3-dioxolane-2,9'-tricyclo[5.4.2.01,8]tridecane]-6'-yl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 164889770
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 89007770
[(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 118266203
[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 130207995
[(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 138747067
(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 145362822
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 172917673) is [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is Cc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@](C)(C/C=N/O)C(=O)[C@H](C)[C@]34CCCC35[C@@H](C[C@@H](C)[C@@]25C)C4)cc1.
What is the InChIKey of [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is MHAXOLPCUQUZFQ-GVZVBGTISA-N. The full InChI is InChI=1S/C30H41NO7S/c1-19-7-9-23(10-8-19)39(35,36)37-18-25(32)38-24-17-27(4,13-14-31-34)26(33)21(3)29-11-6-12-30(29)22(16-29)15-20(2)28(24,30)5/h7-10,14,20-22,24,34H,6,11-13,15-18H2,1-5H3/b31-14+/t20-,21+,22+,24-,27+,28+,29-,30?/m1/s1.
What are the key properties of [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 559.73 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 172917673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).