(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one

C42H72O7Si — CID 11181668

IUPAC(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one
SMILESCOc1ccc(COCC[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](C[C@H]3O[C@H](CC(=O)/C=C/CC(C)C)CC[C@@H]3C)OC)O2)cc1
InChIInChI=1S/C42H72O7Si/c1-29(2)13-12-14-35(43)23-37-18-15-33(9)42(48-37)27-39(45-11)25-40-26-41(49-50(30(3)4,31(5)6)32(7)8)24-38(47-40)21-22-46-28-34-16-19-36(44-10)20-17-34/h12,14,16-17,19-20,29-33,37-42H,13,15,18,21-28H2,1-11H3/b14-12+/t33-,37-,38-,39-,40+,41+,42+/m0/s1
InChIKeyMTFCKCZGWFECAE-JAAMCQPCSA-N
MW717.12 g/mol
LogP10.25
Rot. Bonds21

About (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one

(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one (PubChem CID 11181668) has the molecular formula C42H72O7Si and a molecular weight of 717.12 g/mol. Its IUPAC name is (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one
PubChem CID11181668
Molecular FormulaC42H72O7Si
Molecular Weight717.12 g/mol
Exact Mass716.50
IUPAC Name(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one
SMILESCOc1ccc(COCC[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](C[C@H]3O[C@H](CC(=O)/C=C/CC(C)C)CC[C@@H]3C)OC)O2)cc1
InChIInChI=1S/C42H72O7Si/c1-29(2)13-12-14-35(43)23-37-18-15-33(9)42(48-37)27-39(45-11)25-40-26-41(49-50(30(3)4,31(5)6)32(7)8)24-38(47-40)21-22-46-28-34-16-19-36(44-10)20-17-34/h12,14,16-17,19-20,29-33,37-42H,13,15,18,21-28H2,1-11H3/b14-12+/t33-,37-,38-,39-,40+,41+,42+/m0/s1
InChIKeyMTFCKCZGWFECAE-JAAMCQPCSA-N
XLogP10.25
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
CID 11764367
3-[(2R,4R,5R)-5-[(E)-5-[(4-methoxyphenyl)methoxy]pent-2-en-2-yl]-4-methyloxolan-2-yl]propoxy-tri(propan-2-yl)silane
CID 10951251
tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843483
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one
CID 10671662
tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane
CID 46176772
(2R,4S,6R)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-[(E)-2-phenylethenyl]oxan-4-ol
CID 138967268
tert-butyl-[(1R)-1-[(2R,5R)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolan-2-yl]-3-methylbut-2-enoxy]-dimethylsilane
CID 52951766
tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843264
propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate
CID 102208366
[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
CID 11707780

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one?
The IUPAC name of (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one (CID 11181668) is (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one.
What is the SMILES notation for (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one?
The canonical SMILES for (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one is COc1ccc(COCC[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](C[C@H]3O[C@H](CC(=O)/C=C/CC(C)C)CC[C@@H]3C)OC)O2)cc1.
What is the InChIKey of (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one?
The InChIKey is MTFCKCZGWFECAE-JAAMCQPCSA-N. The full InChI is InChI=1S/C42H72O7Si/c1-29(2)13-12-14-35(43)23-37-18-15-33(9)42(48-37)27-39(45-11)25-40-26-41(49-50(30(3)4,31(5)6)32(7)8)24-38(47-40)21-22-46-28-34-16-19-36(44-10)20-17-34/h12,14,16-17,19-20,29-33,37-42H,13,15,18,21-28H2,1-11H3/b14-12+/t33-,37-,38-,39-,40+,41+,42+/m0/s1.
What are the key properties of (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one?
(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one has a molecular weight of 717.12 g/mol, XLogP of 10.25, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one is sourced from PubChem (CID 11181668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).