[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane

C36H36O3SSi — CID 125033909

IUPAC[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane
SMILESC[Si](C)(C)[C@@H]1[C@H]2C[C@@H]([C@@H]3[C@@H]2[C@@]2(c4ccccc4)O[C@@]3(c3ccccc3)c3ccccc32)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H36O3SSi/c1-41(2,3)34-28-23-27(33(34)40(37,38)26-19-11-6-12-20-26)31-32(28)36(25-17-9-5-10-18-25)30-22-14-13-21-29(30)35(31,39-36)24-15-7-4-8-16-24/h4-22,27-28,31-34H,23H2,1-3H3/t27-,28-,31+,32+,33+,34+,35-,36-/m0/s1
InChIKeyFQCBDNNMSJJMQP-IXJJRVACSA-N
MW576.83 g/mol
LogP7.65
Rot. Bonds5

About [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane

[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane (PubChem CID 125033909) has the molecular formula C36H36O3SSi and a molecular weight of 576.83 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane
PubChem CID125033909
Molecular FormulaC36H36O3SSi
Molecular Weight576.83 g/mol
Exact Mass576.22
IUPAC Name[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane
SMILESC[Si](C)(C)[C@@H]1[C@H]2C[C@@H]([C@@H]3[C@@H]2[C@@]2(c4ccccc4)O[C@@]3(c3ccccc3)c3ccccc32)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H36O3SSi/c1-41(2,3)34-28-23-27(33(34)40(37,38)26-19-11-6-12-20-26)31-32(28)36(25-17-9-5-10-18-25)30-22-14-13-21-29(30)35(31,39-36)24-15-7-4-8-16-24/h4-22,27-28,31-34H,23H2,1-3H3/t27-,28-,31+,32+,33+,34+,35-,36-/m0/s1
InChIKeyFQCBDNNMSJJMQP-IXJJRVACSA-N
XLogP7.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane with MolForge

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Related Compounds

1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-triene
CID 3757880
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene
CID 13272549
(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
CID 125034103
(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide
CID 98554881
1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone
CID 11824737
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
CID 87334491
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene
CID 177491347
3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide
CID 117071010
2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane
CID 139704073

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane?
The IUPAC name of [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane (CID 125033909) is [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane.
What is the SMILES notation for [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane?
The canonical SMILES for [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane is C[Si](C)(C)[C@@H]1[C@H]2C[C@@H]([C@@H]3[C@@H]2[C@@]2(c4ccccc4)O[C@@]3(c3ccccc3)c3ccccc32)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane?
The InChIKey is FQCBDNNMSJJMQP-IXJJRVACSA-N. The full InChI is InChI=1S/C36H36O3SSi/c1-41(2,3)34-28-23-27(33(34)40(37,38)26-19-11-6-12-20-26)31-32(28)36(25-17-9-5-10-18-25)30-22-14-13-21-29(30)35(31,39-36)24-15-7-4-8-16-24/h4-22,27-28,31-34H,23H2,1-3H3/t27-,28-,31+,32+,33+,34+,35-,36-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane?
[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane has a molecular weight of 576.83 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane is sourced from PubChem (CID 125033909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).