ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate

C23H44O7Si — CID 102231343

IUPACethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate
SMILESCCOC(=O)C[C@H](C[C@H](/C=C/C=C/C[C@H](OC)[C@H](O)CO)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O7Si/c1-9-29-22(26)16-19(30-31(7,8)23(2,3)4)15-18(27-5)13-11-10-12-14-21(28-6)20(25)17-24/h10-13,18-21,24-25H,9,14-17H2,1-8H3/b12-10+,13-11+/t18-,19-,20+,21-/m0/s1
InChIKeyUQFSOYDCKOHFPM-SGKADCFOSA-N
MW460.68 g/mol
LogP3.61
Rot. Bonds15

About ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate

ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate (PubChem CID 102231343) has the molecular formula C23H44O7Si and a molecular weight of 460.68 g/mol. Its IUPAC name is ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate.

Molecular Properties

Compound Nameethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate
PubChem CID102231343
Molecular FormulaC23H44O7Si
Molecular Weight460.68 g/mol
Exact Mass460.29
IUPAC Nameethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate
SMILESCCOC(=O)C[C@H](C[C@H](/C=C/C=C/C[C@H](OC)[C@H](O)CO)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O7Si/c1-9-29-22(26)16-19(30-31(7,8)23(2,3)4)15-18(27-5)13-11-10-12-14-21(28-6)20(25)17-24/h10-13,18-21,24-25H,9,14-17H2,1-8H3/b12-10+,13-11+/t18-,19-,20+,21-/m0/s1
InChIKeyUQFSOYDCKOHFPM-SGKADCFOSA-N
XLogP3.61
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate
CID 135014823
(3R,4S,5R,6S,7S)-7-[(1Z)-buta-1,3-dienyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyloxepan-2-one
CID 88043982
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate
CID 10003495
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoct-6-enoate
CID 10018686
tert-butyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydeca-6,8-dienoate
CID 10904745
(4R,6S)-6-[(E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpent-1-enyl]-4-hydroxyoxan-2-one
CID 11167044
diethyl (E,4R,5R,6R,7R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 11813338
diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 14713184

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate?
The IUPAC name of ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate (CID 102231343) is ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate.
What is the SMILES notation for ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate?
The canonical SMILES for ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate is CCOC(=O)C[C@H](C[C@H](/C=C/C=C/C[C@H](OC)[C@H](O)CO)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate?
The InChIKey is UQFSOYDCKOHFPM-SGKADCFOSA-N. The full InChI is InChI=1S/C23H44O7Si/c1-9-29-22(26)16-19(30-31(7,8)23(2,3)4)15-18(27-5)13-11-10-12-14-21(28-6)20(25)17-24/h10-13,18-21,24-25H,9,14-17H2,1-8H3/b12-10+,13-11+/t18-,19-,20+,21-/m0/s1.
What are the key properties of ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate?
ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate has a molecular weight of 460.68 g/mol, XLogP of 3.61, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate is sourced from PubChem (CID 102231343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).