[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate

C42H70O7Si2 — CID 138967225

IUPAC[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate
SMILESCC#C/C=C/[C@@H](C)[C@H]1C[C@@H](C/C=C/C(=O)O[C@@H](C[C@@H](C#CC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC)/C(C)=C/CO[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C42H70O7Si2/c1-17-19-20-23-31(3)36-28-34(29-39(44)47-36)24-21-25-38(43)48-37(30-35(22-18-2)49-51(15,16)42(9,10)11)33(5)40(45-12)32(4)26-27-46-50(13,14)41(6,7)8/h20-21,23,25-26,31,33-37,40H,24,27-30H2,1-16H3/b23-20+,25-21+,32-26+/t31-,33+,34-,35-,36-,37+,40+/m1/s1
InChIKeyCCPVHJBBVDQRFZ-XQYSNGDRSA-N
MW743.19 g/mol
LogP9.80
Rot. Bonds17

About [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate

[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate (PubChem CID 138967225) has the molecular formula C42H70O7Si2 and a molecular weight of 743.19 g/mol. Its IUPAC name is [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate.

Molecular Properties

Compound Name[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate
PubChem CID138967225
Molecular FormulaC42H70O7Si2
Molecular Weight743.19 g/mol
Exact Mass742.47
IUPAC Name[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate
SMILESCC#C/C=C/[C@@H](C)[C@H]1C[C@@H](C/C=C/C(=O)O[C@@H](C[C@@H](C#CC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC)/C(C)=C/CO[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C42H70O7Si2/c1-17-19-20-23-31(3)36-28-34(29-39(44)47-36)24-21-25-38(43)48-37(30-35(22-18-2)49-51(15,16)42(9,10)11)33(5)40(45-12)32(4)26-27-46-50(13,14)41(6,7)8/h20-21,23,25-26,31,33-37,40H,24,27-30H2,1-16H3/b23-20+,25-21+,32-26+/t31-,33+,34-,35-,36-,37+,40+/m1/s1
InChIKeyCCPVHJBBVDQRFZ-XQYSNGDRSA-N
XLogP9.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.19
LogP ≤ 59.80
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate with MolForge

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Related Compounds

(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
CID 15929293
[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate
CID 71723183
(1R,3E,7S,9S,10E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10-dien-12-yne-5,17-dione
CID 71723184
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione
CID 138967033

Frequently Asked Questions

What is the IUPAC name of [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate?
The IUPAC name of [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate (CID 138967225) is [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate.
What is the SMILES notation for [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate?
The canonical SMILES for [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate is CC#C/C=C/[C@@H](C)[C@H]1C[C@@H](C/C=C/C(=O)O[C@@H](C[C@@H](C#CC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC)/C(C)=C/CO[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate?
The InChIKey is CCPVHJBBVDQRFZ-XQYSNGDRSA-N. The full InChI is InChI=1S/C42H70O7Si2/c1-17-19-20-23-31(3)36-28-34(29-39(44)47-36)24-21-25-38(43)48-37(30-35(22-18-2)49-51(15,16)42(9,10)11)33(5)40(45-12)32(4)26-27-46-50(13,14)41(6,7)8/h20-21,23,25-26,31,33-37,40H,24,27-30H2,1-16H3/b23-20+,25-21+,32-26+/t31-,33+,34-,35-,36-,37+,40+/m1/s1.
What are the key properties of [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate?
[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate has a molecular weight of 743.19 g/mol, XLogP of 9.80, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate is sourced from PubChem (CID 138967225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).