[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

C34H32Cl3NO10 — CID 85423217

IUPAC[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/OC1OC(COC(=O)OCC2c3ccccc3-c3ccccc32)C(OCc2ccccc2)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C34H32Cl3NO10/c1-19(39)45-29-28(42-16-21-10-4-3-5-11-21)27(47-31(30(29)46-20(2)40)48-32(38)34(35,36)37)18-44-33(41)43-17-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h3-15,26-31,38H,16-18H2,1-2H3/b38-32+
InChIKeyWNRLUDVYXKHJAL-WAQNPYFYSA-N
MW720.99 g/mol
LogP6.49
Rot. Bonds10

About [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (PubChem CID 85423217) has the molecular formula C34H32Cl3NO10 and a molecular weight of 720.99 g/mol. Its IUPAC name is [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
PubChem CID85423217
Molecular FormulaC34H32Cl3NO10
Molecular Weight720.99 g/mol
Exact Mass719.11
IUPAC Name[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/OC1OC(COC(=O)OCC2c3ccccc3-c3ccccc32)C(OCc2ccccc2)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C34H32Cl3NO10/c1-19(39)45-29-28(42-16-21-10-4-3-5-11-21)27(47-31(30(29)46-20(2)40)48-32(38)34(35,36)37)18-44-33(41)43-17-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h3-15,26-31,38H,16-18H2,1-2H3/b38-32+
InChIKeyWNRLUDVYXKHJAL-WAQNPYFYSA-N
XLogP6.49
TPSA139.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Bn(-3)[Bn(-4)][Bn(-6)]Man2Ac-O-C(NH)CCl3
CID 10556080
2-O-acetyl-3,4,6-tri-O-benzyl-alpha-D-mannopyranosyl trichloroacetimidate
CID 11125075
2-o-Acetyl-3,4,6-tri-o-benzyl-a-d-mannopyranosyl trichloroacetimidate
CID 13873077
[3,4,5-Tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 14768443
Bn(-2)[Bn(-3)][Bn(-4)]Man6Ac(a)-O-C(NH)CCl3
CID 66631271
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 134831393
2,3-Di-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 11170065
Bn(-2)[Bn(-3)]Gal4Ac6Ac-O-C(NH)CCl3
CID 11858569
3-O-Acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273837
4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273856
3-O-Allyloxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-phenylthiomethyl) benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273868
[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 59010119

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The IUPAC name of [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (CID 85423217) is [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The canonical SMILES for [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is [H]/N=C(/OC1OC(COC(=O)OCC2c3ccccc3-c3ccccc32)C(OCc2ccccc2)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The InChIKey is WNRLUDVYXKHJAL-WAQNPYFYSA-N. The full InChI is InChI=1S/C34H32Cl3NO10/c1-19(39)45-29-28(42-16-21-10-4-3-5-11-21)27(47-31(30(29)46-20(2)40)48-32(38)34(35,36)37)18-44-33(41)43-17-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h3-15,26-31,38H,16-18H2,1-2H3/b38-32+.
What are the key properties of [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate has a molecular weight of 720.99 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is sourced from PubChem (CID 85423217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).