(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one

C43H88O4Si2Sn — CID 10941869

IUPAC(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
SMILESCCCC[Sn](/C=C/[C@H]1CC(=O)O[C@H](CC)CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C1)(CCCC)CCCC
InChIInChI=1S/C31H61O4Si2.3C4H9.Sn/c1-13-27-21-30(34-36(15-3,16-4)17-5)26(12)29(20-18-19-28(14-2)33-31(32)22-27)35-37(23(6)7,24(8)9)25(10)11;3*1-3-4-2;/h1,13,23-30H,14-22H2,2-12H3;3*1,3-4H2,2H3;/t26-,27+,28+,29+,30-;;;;/m0..../s1
InChIKeyOJEXHYVYQSVIIO-FYWWEQIISA-N
MW844.06 g/mol
LogP14.42
Rot. Bonds22

About (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one

(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one (PubChem CID 10941869) has the molecular formula C43H88O4Si2Sn and a molecular weight of 844.06 g/mol. Its IUPAC name is (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one.

Molecular Properties

Compound Name(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
PubChem CID10941869
Molecular FormulaC43H88O4Si2Sn
Molecular Weight844.06 g/mol
Exact Mass844.52
IUPAC Name(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
SMILESCCCC[Sn](/C=C/[C@H]1CC(=O)O[C@H](CC)CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C1)(CCCC)CCCC
InChIInChI=1S/C31H61O4Si2.3C4H9.Sn/c1-13-27-21-30(34-36(15-3,16-4)17-5)26(12)29(20-18-19-28(14-2)33-31(32)22-27)35-37(23(6)7,24(8)9)25(10)11;3*1-3-4-2;/h1,13,23-30H,14-22H2,2-12H3;3*1,3-4H2,2H3;/t26-,27+,28+,29+,30-;;;;/m0..../s1
InChIKeyOJEXHYVYQSVIIO-FYWWEQIISA-N
XLogP14.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one with MolForge

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Related Compounds

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CID 11495287
methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
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(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
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CID 102497065
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CID 134867137
(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 138981339
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479945
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CID 60010197
(6S,7S,9E,12R)-12-[(2S,4E,6R,7R,9R)-7,9-bis[(tert-Butyldimethylsilyl)oxy]-4,6-dimethyldec-4-en-2-yl]-6-[(tert-butyldimethylsilyl)oxy]-7-methyl-1-oxacyclododec-9-en-2-one
CID 89570845
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CID 89570972

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one?
The IUPAC name of (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one (CID 10941869) is (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one.
What is the SMILES notation for (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one?
The canonical SMILES for (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one is CCCC[Sn](/C=C/[C@H]1CC(=O)O[C@H](CC)CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C1)(CCCC)CCCC.
What is the InChIKey of (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one?
The InChIKey is OJEXHYVYQSVIIO-FYWWEQIISA-N. The full InChI is InChI=1S/C31H61O4Si2.3C4H9.Sn/c1-13-27-21-30(34-36(15-3,16-4)17-5)26(12)29(20-18-19-28(14-2)33-31(32)22-27)35-37(23(6)7,24(8)9)25(10)11;3*1-3-4-2;/h1,13,23-30H,14-22H2,2-12H3;3*1,3-4H2,2H3;/t26-,27+,28+,29+,30-;;;;/m0..../s1.
What are the key properties of (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one?
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one has a molecular weight of 844.06 g/mol, XLogP of 14.42, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one is sourced from PubChem (CID 10941869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).