methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

C38H70O11Si — CID 177256839

IUPACmethyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
SMILESCC[C@@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](O)C(C)(C)C1=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)OC)O1)OC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C38H70O11Si/c1-15-28(22-48-50(24(2)3,25(4)5)26(6)7)16-27(8)32(40)19-30(44-12)21-34(41)38(9,10)35-18-29(39)17-31(49-35)20-33(45-13)36(37(42)46-14)47-23-43-11/h16,18,24-26,28,30-34,36,40-41H,15,17,19-23H2,1-14H3/b27-16-/t28-,30+,31+,32-,33+,34-,36-/m0/s1
InChIKeyIGQGNFSYLYJZCH-TYTKINRQSA-N
MW731.05 g/mol
LogP6.50
Rot. Bonds24

About methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (PubChem CID 177256839) has the molecular formula C38H70O11Si and a molecular weight of 731.05 g/mol. Its IUPAC name is methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
PubChem CID177256839
Molecular FormulaC38H70O11Si
Molecular Weight731.05 g/mol
Exact Mass730.47
IUPAC Namemethyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
SMILESCC[C@@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](O)C(C)(C)C1=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)OC)O1)OC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C38H70O11Si/c1-15-28(22-48-50(24(2)3,25(4)5)26(6)7)16-27(8)32(40)19-30(44-12)21-34(41)38(9,10)35-18-29(39)17-31(49-35)20-33(45-13)36(37(42)46-14)47-23-43-11/h16,18,24-26,28,30-34,36,40-41H,15,17,19-23H2,1-14H3/b27-16-/t28-,30+,31+,32-,33+,34-,36-/m0/s1
InChIKeyIGQGNFSYLYJZCH-TYTKINRQSA-N
XLogP6.50
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The IUPAC name of methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (CID 177256839) is methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.
What is the SMILES notation for methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The canonical SMILES for methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is CC[C@@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](O)C(C)(C)C1=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)OC)O1)OC)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The InChIKey is IGQGNFSYLYJZCH-TYTKINRQSA-N. The full InChI is InChI=1S/C38H70O11Si/c1-15-28(22-48-50(24(2)3,25(4)5)26(6)7)16-27(8)32(40)19-30(44-12)21-34(41)38(9,10)35-18-29(39)17-31(49-35)20-33(45-13)36(37(42)46-14)47-23-43-11/h16,18,24-26,28,30-34,36,40-41H,15,17,19-23H2,1-14H3/b27-16-/t28-,30+,31+,32-,33+,34-,36-/m0/s1.
What are the key properties of methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate has a molecular weight of 731.05 g/mol, XLogP of 6.50, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-[(2S)-6-[(Z,3S,5R,7S,10S)-3,7-dihydroxy-5-methoxy-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is sourced from PubChem (CID 177256839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).