[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate

C43H74O6SSi2 — CID 10974744

IUPAC[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
SMILESC/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#C[C@@H](O)C[C@@H]1O[C@@H](Sc2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C43H74O6SSi2/c1-29(28-46-40(45)41(6,7)8)26-31(3)37(48-51(15,16)42(9,10)11)30(2)24-25-34(44)27-36-32(4)38(49-52(17,18)43(12,13)14)33(5)39(47-36)50-35-22-20-19-21-23-35/h19-23,26,30-34,36-39,44H,27-28H2,1-18H3/b29-26-/t30-,31-,32-,33+,34+,36-,37-,38-,39-/m0/s1
InChIKeyGKBCIOKWYKRYIV-AHLLSZAVSA-N
MW775.30 g/mol
LogP11.12
Rot. Bonds13

About [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate

[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate (PubChem CID 10974744) has the molecular formula C43H74O6SSi2 and a molecular weight of 775.30 g/mol. Its IUPAC name is [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
PubChem CID10974744
Molecular FormulaC43H74O6SSi2
Molecular Weight775.30 g/mol
Exact Mass774.47
IUPAC Name[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
SMILESC/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#C[C@@H](O)C[C@@H]1O[C@@H](Sc2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C43H74O6SSi2/c1-29(28-46-40(45)41(6,7)8)26-31(3)37(48-51(15,16)42(9,10)11)30(2)24-25-34(44)27-36-32(4)38(49-52(17,18)43(12,13)14)33(5)39(47-36)50-35-22-20-19-21-23-35/h19-23,26,30-34,36-39,44H,27-28H2,1-18H3/b29-26-/t30-,31-,32-,33+,34+,36-,37-,38-,39-/m0/s1
InChIKeyGKBCIOKWYKRYIV-AHLLSZAVSA-N
XLogP11.12
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.30
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate
CID 134918837
[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
CID 134930769
4-[(2R,6R)-2-[(2S,7E,10S,11R,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane
CID 59027073
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane
CID 89079678
4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane
CID 91294457
(1E,3S,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol;4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane;(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 161601701
[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
CID 10504185
[(Z,4R,5S,6R,9R)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
CID 10908886
[(Z,4S,5R,6S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
CID 11125603
[(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate
CID 11205224
(5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol
CID 11286083

Frequently Asked Questions

What is the IUPAC name of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate (CID 10974744) is [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate is C/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#C[C@@H](O)C[C@@H]1O[C@@H](Sc2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)COC(=O)C(C)(C)C.
What is the InChIKey of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
The InChIKey is GKBCIOKWYKRYIV-AHLLSZAVSA-N. The full InChI is InChI=1S/C43H74O6SSi2/c1-29(28-46-40(45)41(6,7)8)26-31(3)37(48-51(15,16)42(9,10)11)30(2)24-25-34(44)27-36-32(4)38(49-52(17,18)43(12,13)14)33(5)39(47-36)50-35-22-20-19-21-23-35/h19-23,26,30-34,36-39,44H,27-28H2,1-18H3/b29-26-/t30-,31-,32-,33+,34+,36-,37-,38-,39-/m0/s1.
What are the key properties of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate has a molecular weight of 775.30 g/mol, XLogP of 11.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).