[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate

C27H42O8Si — CID 10768350

IUPAC[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC=C(C[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)[C@H]1COC(C)(C)O1)[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C27H42O8Si/c1-19(20(2)31-18-30-14-15-36(6,7)8)16-23(24-17-32-27(4,5)35-24)34-26(29)25(33-21(3)28)22-12-10-9-11-13-22/h9-13,20,23-25H,1,14-18H2,2-8H3/t20-,23+,24-,25+/m1/s1
InChIKeyCXNYPOHNPZMKON-YFJHUXEUSA-N
MW522.71 g/mol
LogP5.02
Rot. Bonds14

About [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate

[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 10768350) has the molecular formula C27H42O8Si and a molecular weight of 522.71 g/mol. Its IUPAC name is [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID10768350
Molecular FormulaC27H42O8Si
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC Name[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC=C(C[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)[C@H]1COC(C)(C)O1)[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C27H42O8Si/c1-19(20(2)31-18-30-14-15-36(6,7)8)16-23(24-17-32-27(4,5)35-24)34-26(29)25(33-21(3)28)22-12-10-9-11-13-22/h9-13,20,23-25H,1,14-18H2,2-8H3/t20-,23+,24-,25+/m1/s1
InChIKeyCXNYPOHNPZMKON-YFJHUXEUSA-N
XLogP5.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10696666
2-[[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5R)-5-(2-methoxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]methoxy]ethyl-trimethylsilane
CID 15663110
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
(2R)-2-(2-trimethylsilylethoxymethoxy)propanoic acid
CID 10775311
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
CID 10834457
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 10672385
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate (CID 10768350) is [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate is C=C(C[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)[C@H]1COC(C)(C)O1)[C@@H](C)OCOCC[Si](C)(C)C.
What is the InChIKey of [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is CXNYPOHNPZMKON-YFJHUXEUSA-N. The full InChI is InChI=1S/C27H42O8Si/c1-19(20(2)31-18-30-14-15-36(6,7)8)16-23(24-17-32-27(4,5)35-24)34-26(29)25(33-21(3)28)22-12-10-9-11-13-22/h9-13,20,23-25H,1,14-18H2,2-8H3/t20-,23+,24-,25+/m1/s1.
What are the key properties of [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 522.71 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10768350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).