[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate

C33H50O5Si — CID 134973540

IUPAC[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate
SMILESC=CC[C@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H](OC(C)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C33H50O5Si/c1-11-15-31(36-22-28-18-20-30(35-10)21-19-28)26(8)32(37-27(9)34)33(29-16-13-12-14-17-29)38-39(23(2)3,24(4)5)25(6)7/h11-14,16-21,23-26,31-33H,1,15,22H2,2-10H3/t26-,31-,32+,33+/m0/s1
InChIKeyPUVGTEWFAWXUEH-MXXPZBAXSA-N
MW554.84 g/mol
LogP8.66
Rot. Bonds16

About [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate

[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate (PubChem CID 134973540) has the molecular formula C33H50O5Si and a molecular weight of 554.84 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate
PubChem CID134973540
Molecular FormulaC33H50O5Si
Molecular Weight554.84 g/mol
Exact Mass554.34
IUPAC Name[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate
SMILESC=CC[C@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H](OC(C)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C33H50O5Si/c1-11-15-31(36-22-28-18-20-30(35-10)21-19-28)26(8)32(37-27(9)34)33(29-16-13-12-14-17-29)38-39(23(2)3,24(4)5)25(6)7/h11-14,16-21,23-26,31-33H,1,15,22H2,2-10H3/t26-,31-,32+,33+/m0/s1
InChIKeyPUVGTEWFAWXUEH-MXXPZBAXSA-N
XLogP8.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-[(4-methoxyphenyl)methoxy]-3-methyl-4-phenylbutan-2-ol
CID 134864557
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate
CID 52912811
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxymethoxymethyl]-4-tri(propan-2-yl)silyloxyhept-6-en-2-ol
CID 10552181
[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate
CID 11478142
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
CID 162393497
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
[(1R,2R)-2-[(4-methoxyphenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate
CID 12060217
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
CID 10893760
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate?
The IUPAC name of [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate (CID 134973540) is [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate is C=CC[C@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H](OC(C)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate?
The InChIKey is PUVGTEWFAWXUEH-MXXPZBAXSA-N. The full InChI is InChI=1S/C33H50O5Si/c1-11-15-31(36-22-28-18-20-30(35-10)21-19-28)26(8)32(37-27(9)34)33(29-16-13-12-14-17-29)38-39(23(2)3,24(4)5)25(6)7/h11-14,16-21,23-26,31-33H,1,15,22H2,2-10H3/t26-,31-,32+,33+/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate?
[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate has a molecular weight of 554.84 g/mol, XLogP of 8.66, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate is sourced from PubChem (CID 134973540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).