[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C44H40Cl3NO8 — CID 72774777

IUPAC[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)OCC1c2ccccc2-c2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C44H40Cl3NO8/c45-44(46,47)42(48)56-41-40(55-43(49)53-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)39(52-26-31-18-8-3-9-19-31)38(51-25-30-16-6-2-7-17-30)37(54-41)28-50-24-29-14-4-1-5-15-29/h1-23,36-41,48H,24-28H2/b48-42+
InChIKeyVRTFSGMPNZVQON-ARYAGILTSA-N
MW817.16 g/mol
LogP9.80
Rot. Bonds14

About [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 72774777) has the molecular formula C44H40Cl3NO8 and a molecular weight of 817.16 g/mol. Its IUPAC name is [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID72774777
Molecular FormulaC44H40Cl3NO8
Molecular Weight817.16 g/mol
Exact Mass815.18
IUPAC Name[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)OCC1c2ccccc2-c2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C44H40Cl3NO8/c45-44(46,47)42(48)56-41-40(55-43(49)53-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)39(52-26-31-18-8-3-9-19-31)38(51-25-30-16-6-2-7-17-30)37(54-41)28-50-24-29-14-4-1-5-15-29/h1-23,36-41,48H,24-28H2/b48-42+
InChIKeyVRTFSGMPNZVQON-ARYAGILTSA-N
XLogP9.80
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.16
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

a-D-Glucopyranose,2,3,4,6-tetrakis-O-(phenylmethyl)-, 1-(2,2,2-trichloroethanimidate)
CID 3504953
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Glc(b)-O-C(NH)CCl3
CID 10963501
2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl trichloroacetimidate
CID 11061437
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Man(a)-O-C(NH)CCl3
CID 11227745
2,3,4,6-Tetra-O-benzyl-D-galactopyranose trichloroacetimidate
CID 12188071
[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 46783030
[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 59409928
[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 134948703
2,3-Di-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 11170065
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

Frequently Asked Questions

What is the IUPAC name of [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 72774777) is [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)OCC1c2ccccc2-c2ccccc21)C(Cl)(Cl)Cl.
What is the InChIKey of [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VRTFSGMPNZVQON-ARYAGILTSA-N. The full InChI is InChI=1S/C44H40Cl3NO8/c45-44(46,47)42(48)56-41-40(55-43(49)53-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)39(52-26-31-18-8-3-9-19-31)38(51-25-30-16-6-2-7-17-30)37(54-41)28-50-24-29-14-4-1-5-15-29/h1-23,36-41,48H,24-28H2/b48-42+.
What are the key properties of [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 817.16 g/mol, XLogP of 9.80, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 72774777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).