(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one

C45H74O7Si — CID 10897976

IUPAC(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one
SMILESCOCO[C@@H]([C@@H](C)COCc1ccc(OC)cc1)[C@@H](C)C(=O)[C@@H](C)C/C(C)=C\C(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C45H74O7Si/c1-31(2)53(32(3)4,33(5)6)52-44(37(10)26-49-28-40-18-16-15-17-19-40)36(9)25-34(7)24-35(8)43(46)39(12)45(51-30-47-13)38(11)27-50-29-41-20-22-42(48-14)23-21-41/h15-23,25,31-33,35-39,44-45H,24,26-30H2,1-14H3/b34-25-/t35-,36?,37-,38-,39-,44+,45-/m0/s1
InChIKeyLUILJYHBDYTMLP-BGTAJKBESA-N
MW755.17 g/mol
LogP11.06
Rot. Bonds26

About (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one

(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one (PubChem CID 10897976) has the molecular formula C45H74O7Si and a molecular weight of 755.17 g/mol. Its IUPAC name is (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one.

Molecular Properties

Compound Name(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one
PubChem CID10897976
Molecular FormulaC45H74O7Si
Molecular Weight755.17 g/mol
Exact Mass754.52
IUPAC Name(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one
SMILESCOCO[C@@H]([C@@H](C)COCc1ccc(OC)cc1)[C@@H](C)C(=O)[C@@H](C)C/C(C)=C\C(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C45H74O7Si/c1-31(2)53(32(3)4,33(5)6)52-44(37(10)26-49-28-40-18-16-15-17-19-40)36(9)25-34(7)24-35(8)43(46)39(12)45(51-30-47-13)38(11)27-50-29-41-20-22-42(48-14)23-21-41/h15-23,25,31-33,35-39,44-45H,24,26-30H2,1-14H3/b34-25-/t35-,36?,37-,38-,39-,44+,45-/m0/s1
InChIKeyLUILJYHBDYTMLP-BGTAJKBESA-N
XLogP11.06
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.17
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one with MolForge

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Related Compounds

[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
CID 11105007
[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane
CID 15970715
ethyl (2S,3R,4S)-2,3-bis(methoxymethoxy)-4-methyl-5-phenylmethoxypentanoate
CID 10595340
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(E,2R,3R,6S,7S,8R,9S,10S)-11-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,6,8,10-tetramethyl-9-phenylmethoxy-1-tri(propan-2-yl)silyloxyundec-4-en-3-ol
CID 53494607
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 15396349
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
CID 101468782
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one?
The IUPAC name of (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one (CID 10897976) is (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one.
What is the SMILES notation for (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one?
The canonical SMILES for (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one is COCO[C@@H]([C@@H](C)COCc1ccc(OC)cc1)[C@@H](C)C(=O)[C@@H](C)C/C(C)=C\C(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one?
The InChIKey is LUILJYHBDYTMLP-BGTAJKBESA-N. The full InChI is InChI=1S/C45H74O7Si/c1-31(2)53(32(3)4,33(5)6)52-44(37(10)26-49-28-40-18-16-15-17-19-40)36(9)25-34(7)24-35(8)43(46)39(12)45(51-30-47-13)38(11)27-50-29-41-20-22-42(48-14)23-21-41/h15-23,25,31-33,35-39,44-45H,24,26-30H2,1-14H3/b34-25-/t35-,36?,37-,38-,39-,44+,45-/m0/s1.
What are the key properties of (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one?
(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one has a molecular weight of 755.17 g/mol, XLogP of 11.06, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one is sourced from PubChem (CID 10897976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).