ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate

C40H54O7Si — CID 123544720

IUPACethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C40H54O7Si/c1-7-44-39(42)27-32(41)26-35-24-30(2)25-36(47-35)28-34(45-29-31-18-20-33(43-6)21-19-31)22-23-46-48(40(3,4)5,37-14-10-8-11-15-37)38-16-12-9-13-17-38/h8-21,32,34-36,41H,2,7,22-29H2,1,3-6H3/t32-,34+,35-,36+/m1/s1
InChIKeyQNPDFYHRBIXYIX-PGQTVUBTSA-N
MW674.95 g/mol
LogP6.75
Rot. Bonds17

About ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate

ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate (PubChem CID 123544720) has the molecular formula C40H54O7Si and a molecular weight of 674.95 g/mol. Its IUPAC name is ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate
PubChem CID123544720
Molecular FormulaC40H54O7Si
Molecular Weight674.95 g/mol
Exact Mass674.36
IUPAC Nameethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C40H54O7Si/c1-7-44-39(42)27-32(41)26-35-24-30(2)25-36(47-35)28-34(45-29-31-18-20-33(43-6)21-19-31)22-23-46-48(40(3,4)5,37-14-10-8-11-15-37)38-16-12-9-13-17-38/h8-21,32,34-36,41H,2,7,22-29H2,1,3-6H3/t32-,34+,35-,36+/m1/s1
InChIKeyQNPDFYHRBIXYIX-PGQTVUBTSA-N
XLogP6.75
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.95
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate with MolForge

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Related Compounds

3-Ethoxy-3-[4-(2-methyl-benzyloxy)-phenyl]-propionic acid
CID 45107307
3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid
CID 51349861
3-Ethoxy-3-[4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 58172957
3-Ethoxy-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 58172961
(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one
CID 16725139
3-Ethoxy-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 90644303
3-Ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 122185435
3-[4-(Cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid
CID 122185440
Ethyl 3-[4-(benzyloxy)phenyl]-3-hydroxypropanoate
CID 15890182
(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R,22S)-4,6,8,20-tetrahydroxy-16-methoxy-22-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-5,7,9-trimethyl-1-oxacyclodocosa-11,13-dien-2-one
CID 46231264
(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one
CID 46231265
ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 10955200

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate?
The IUPAC name of ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate (CID 123544720) is ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate?
The canonical SMILES for ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate is C=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1.
What is the InChIKey of ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate?
The InChIKey is QNPDFYHRBIXYIX-PGQTVUBTSA-N. The full InChI is InChI=1S/C40H54O7Si/c1-7-44-39(42)27-32(41)26-35-24-30(2)25-36(47-35)28-34(45-29-31-18-20-33(43-6)21-19-31)22-23-46-48(40(3,4)5,37-14-10-8-11-15-37)38-16-12-9-13-17-38/h8-21,32,34-36,41H,2,7,22-29H2,1,3-6H3/t32-,34+,35-,36+/m1/s1.
What are the key properties of ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate?
ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate has a molecular weight of 674.95 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 123544720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).