ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate

C29H40O6Si — CID 72711236

IUPACethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
SMILESC=C([C@@H](CC(=O)OCC)[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1)[Si](C)(C)C
InChIInChI=1S/C29H40O6Si/c1-7-33-28(30)18-26(21(2)36(4,5)6)27-17-25(34-29(35-27)23-11-9-8-10-12-23)20-32-19-22-13-15-24(31-3)16-14-22/h8-16,25-27,29H,2,7,17-20H2,1,3-6H3/t25-,26+,27+,29+/m0/s1
InChIKeyBUGCCRGGJBSTLC-NFWVVERESA-N
MW512.72 g/mol
LogP6.09
Rot. Bonds12

About ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate

ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate (PubChem CID 72711236) has the molecular formula C29H40O6Si and a molecular weight of 512.72 g/mol. Its IUPAC name is ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
PubChem CID72711236
Molecular FormulaC29H40O6Si
Molecular Weight512.72 g/mol
Exact Mass512.26
IUPAC Nameethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
SMILESC=C([C@@H](CC(=O)OCC)[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1)[Si](C)(C)C
InChIInChI=1S/C29H40O6Si/c1-7-33-28(30)18-26(21(2)36(4,5)6)27-17-25(34-29(35-27)23-11-9-8-10-12-23)20-32-19-22-13-15-24(31-3)16-14-22/h8-16,25-27,29H,2,7,17-20H2,1,3-6H3/t25-,26+,27+,29+/m0/s1
InChIKeyBUGCCRGGJBSTLC-NFWVVERESA-N
XLogP6.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711456
ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
CID 72711005
[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate
CID 72711455
ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
CID 101341512
ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 10963449
tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate
CID 11250924
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate
CID 11353190
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate
CID 59916231

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate?
The IUPAC name of ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate (CID 72711236) is ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate is C=C([C@@H](CC(=O)OCC)[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1)[Si](C)(C)C.
What is the InChIKey of ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate?
The InChIKey is BUGCCRGGJBSTLC-NFWVVERESA-N. The full InChI is InChI=1S/C29H40O6Si/c1-7-33-28(30)18-26(21(2)36(4,5)6)27-17-25(34-29(35-27)23-11-9-8-10-12-23)20-32-19-22-13-15-24(31-3)16-14-22/h8-16,25-27,29H,2,7,17-20H2,1,3-6H3/t25-,26+,27+,29+/m0/s1.
What are the key properties of ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate?
ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate has a molecular weight of 512.72 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate is sourced from PubChem (CID 72711236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).