methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate

C30H52O8Si — CID 102401629

IUPACmethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate
SMILESC=CCCC/C=C/C(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)O[Si](CC)(CC)CC)C/C(=C\C(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C30H52O8Si/c1-10-14-15-16-17-18-29(7,8)30(34)28(36-23(6)31)24(20-27(33)35-9)19-25(37-30)21-26(32)22(5)38-39(11-2,12-3)13-4/h10,17-18,20,22,25-26,28,32,34H,1,11-16,19,21H2,2-9H3/b18-17+,24-20+/t22-,25+,26-,28+,30-/m1/s1
InChIKeyQHOFGBHWHDSJPU-WXKFEUKZSA-N
MW568.82 g/mol
LogP5.59
Rot. Bonds16

About methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate (PubChem CID 102401629) has the molecular formula C30H52O8Si and a molecular weight of 568.82 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate
PubChem CID102401629
Molecular FormulaC30H52O8Si
Molecular Weight568.82 g/mol
Exact Mass568.34
IUPAC Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate
SMILESC=CCCC/C=C/C(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)O[Si](CC)(CC)CC)C/C(=C\C(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C30H52O8Si/c1-10-14-15-16-17-18-29(7,8)30(34)28(36-23(6)31)24(20-27(33)35-9)19-25(37-30)21-26(32)22(5)38-39(11-2,12-3)13-4/h10,17-18,20,22,25-26,28,32,34H,1,11-16,19,21H2,2-9H3/b18-17+,24-20+/t22-,25+,26-,28+,30-/m1/s1
InChIKeyQHOFGBHWHDSJPU-WXKFEUKZSA-N
XLogP5.59
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate with MolForge

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Related Compounds

[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 11330857
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 11387342
methyl (2E)-2-[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-prop-2-enyloxan-4-ylidene]acetate
CID 59012158
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
(2S,3S,6S,E)-6-((R)-3-((tert-Butyldimethylsilyl)oxy)-2-hydroxypropyl)-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-((E)-2-methyl-5-oxopent-3-en-2-yl)tetrahydro-2H-pyran-3-yl octanoate
CID 57327162
methyl (2E)-2-[(2S,3R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 101954342
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate
CID 134961186
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
CID 134961717
(2S,3S,4E,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-(1-hydroxy-2-methylpropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-ol
CID 139249848
[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
CID 132603404
methyl (2E)-2-[(2S,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
CID 132603406

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate (CID 102401629) is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate is C=CCCC/C=C/C(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)O[Si](CC)(CC)CC)C/C(=C\C(=O)OC)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate?
The InChIKey is QHOFGBHWHDSJPU-WXKFEUKZSA-N. The full InChI is InChI=1S/C30H52O8Si/c1-10-14-15-16-17-18-29(7,8)30(34)28(36-23(6)31)24(20-27(33)35-9)19-25(37-30)21-26(32)22(5)38-39(11-2,12-3)13-4/h10,17-18,20,22,25-26,28,32,34H,1,11-16,19,21H2,2-9H3/b18-17+,24-20+/t22-,25+,26-,28+,30-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate has a molecular weight of 568.82 g/mol, XLogP of 5.59, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate is sourced from PubChem (CID 102401629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).