2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C28H45FO6Si — CID 88956756

IUPAC2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CC=O)cc1
InChIInChI=1S/C28H45FO6Si/c1-19(20(2)35-36(9,10)27(3,4)5)17-23(29)25(26-24(15-16-30)33-28(6,7)34-26)32-18-21-11-13-22(31-8)14-12-21/h11-14,16-17,19-20,24-26H,15,18H2,1-10H3/b23-17+/t19-,20+,24+,25-,26+/m1/s1
InChIKeyHKVCUKIUDDOVLV-XWYDQDAGSA-N
MW524.75 g/mol
LogP6.59
Rot. Bonds12

About 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 88956756) has the molecular formula C28H45FO6Si and a molecular weight of 524.75 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID88956756
Molecular FormulaC28H45FO6Si
Molecular Weight524.75 g/mol
Exact Mass524.30
IUPAC Name2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CC=O)cc1
InChIInChI=1S/C28H45FO6Si/c1-19(20(2)35-36(9,10)27(3,4)5)17-23(29)25(26-24(15-16-30)33-28(6,7)34-26)32-18-21-11-13-22(31-8)14-12-21/h11-14,16-17,19-20,24-26H,15,18H2,1-10H3/b23-17+/t19-,20+,24+,25-,26+/m1/s1
InChIKeyHKVCUKIUDDOVLV-XWYDQDAGSA-N
XLogP6.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 88956756) is 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is COc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is HKVCUKIUDDOVLV-XWYDQDAGSA-N. The full InChI is InChI=1S/C28H45FO6Si/c1-19(20(2)35-36(9,10)27(3,4)5)17-23(29)25(26-24(15-16-30)33-28(6,7)34-26)32-18-21-11-13-22(31-8)14-12-21/h11-14,16-17,19-20,24-26H,15,18H2,1-10H3/b23-17+/t19-,20+,24+,25-,26+/m1/s1.
What are the key properties of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 524.75 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 88956756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).