ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

C25H29FO12 — CID 66980239

IUPACethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(F)c1)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H29FO12/c1-6-32-24(31)19(11-17-8-7-9-18(26)10-17)37-25-23(36-16(5)30)22(35-15(4)29)21(34-14(3)28)20(38-25)12-33-13(2)27/h7-11,20-23,25H,6,12H2,1-5H3/b19-11-/t20-,21+,22+,23-,25-/m0/s1
InChIKeyOUMPHKOLWVVNSF-VWLJQKNYSA-N
MW540.49 g/mol
LogP1.83
Rot. Bonds10

About ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (PubChem CID 66980239) has the molecular formula C25H29FO12 and a molecular weight of 540.49 g/mol. Its IUPAC name is ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
PubChem CID66980239
Molecular FormulaC25H29FO12
Molecular Weight540.49 g/mol
Exact Mass540.16
IUPAC Nameethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(F)c1)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H29FO12/c1-6-32-24(31)19(11-17-8-7-9-18(26)10-17)37-25-23(36-16(5)30)22(35-15(4)29)21(34-14(3)28)20(38-25)12-33-13(2)27/h7-11,20-23,25H,6,12H2,1-5H3/b19-11-/t20-,21+,22+,23-,25-/m0/s1
InChIKeyOUMPHKOLWVVNSF-VWLJQKNYSA-N
XLogP1.83
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 137395312
ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-(3-fluorophenyl)prop-2-enoate
CID 123843553
methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 77245090
methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 66980333
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (CID 66980239) is ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is CCOC(=O)/C(=C/c1cccc(F)c1)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The InChIKey is OUMPHKOLWVVNSF-VWLJQKNYSA-N. The full InChI is InChI=1S/C25H29FO12/c1-6-32-24(31)19(11-17-8-7-9-18(26)10-17)37-25-23(36-16(5)30)22(35-15(4)29)21(34-14(3)28)20(38-25)12-33-13(2)27/h7-11,20-23,25H,6,12H2,1-5H3/b19-11-/t20-,21+,22+,23-,25-/m0/s1.
What are the key properties of ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate has a molecular weight of 540.49 g/mol, XLogP of 1.83, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 66980239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).