[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate

C69H68Cl3NO15 — CID 85320594

IUPAC[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
SMILES[H]/N=C(/OC1OC(COCc2ccccc2)C(OC2OC(COC(=O)CCC(C)=O)C(OCc3ccccc3)C(OC(=O)OCC3c4ccccc4-c4ccccc43)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C69H68Cl3NO15/c1-45(74)35-36-58(75)78-44-57-59(79-38-47-23-9-3-10-24-47)62(87-68(76)83-42-55-53-33-19-17-31-51(53)52-32-18-20-34-54(52)55)64(82-41-50-29-15-6-16-30-50)65(85-57)86-60-56(43-77-37-46-21-7-2-8-22-46)84-66(88-67(73)69(70,71)72)63(81-40-49-27-13-5-14-28-49)61(60)80-39-48-25-11-4-12-26-48/h2-34,55-57,59-66,73H,35-44H2,1H3/b73-67+
InChIKeyGIOIFCCRWJNMKH-SOZLCXJASA-N
MW1257.65 g/mol
LogP12.99
Rot. Bonds27

About [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate

[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate (PubChem CID 85320594) has the molecular formula C69H68Cl3NO15 and a molecular weight of 1257.65 g/mol. Its IUPAC name is [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

Compound Name[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
PubChem CID85320594
Molecular FormulaC69H68Cl3NO15
Molecular Weight1257.65 g/mol
Exact Mass1255.37
IUPAC Name[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
SMILES[H]/N=C(/OC1OC(COCc2ccccc2)C(OC2OC(COC(=O)CCC(C)=O)C(OCc3ccccc3)C(OC(=O)OCC3c4ccccc4-c4ccccc43)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C69H68Cl3NO15/c1-45(74)35-36-58(75)78-44-57-59(79-38-47-23-9-3-10-24-47)62(87-68(76)83-42-55-53-33-19-17-31-51(53)52-32-18-20-34-54(52)55)64(82-41-50-29-15-6-16-30-50)65(85-57)86-60-56(43-77-37-46-21-7-2-8-22-46)84-66(88-67(73)69(70,71)72)63(81-40-49-27-13-5-14-28-49)61(60)80-39-48-25-11-4-12-26-48/h2-34,55-57,59-66,73H,35-44H2,1H3/b73-67+
InChIKeyGIOIFCCRWJNMKH-SOZLCXJASA-N
XLogP12.99
TPSA185.82 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.65
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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

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
[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 72774777
[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 85423217
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-6)Gal2Ac3Ac4Ac-O-C(NH)CCl3
CID 91585535
Bn(-3)[Bn(-4)][Bn(-6)]Hex2Ac(?1-3)[Bn(-3)[Bn(-4)][Bn(-6)]Hex2Ac(?1-6)][Bn(-2)][Bn(-4)]Hex-O-C(NH)CCl3
CID 135011614
[6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 135077452
[2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 135086494
[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 138965163
[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate
CID 139250384

Frequently Asked Questions

What is the IUPAC name of [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?
The IUPAC name of [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate (CID 85320594) is [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate.
What is the SMILES notation for [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?
The canonical SMILES for [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate is [H]/N=C(/OC1OC(COCc2ccccc2)C(OC2OC(COC(=O)CCC(C)=O)C(OCc3ccccc3)C(OC(=O)OCC3c4ccccc4-c4ccccc43)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?
The InChIKey is GIOIFCCRWJNMKH-SOZLCXJASA-N. The full InChI is InChI=1S/C69H68Cl3NO15/c1-45(74)35-36-58(75)78-44-57-59(79-38-47-23-9-3-10-24-47)62(87-68(76)83-42-55-53-33-19-17-31-51(53)52-32-18-20-34-54(52)55)64(82-41-50-29-15-6-16-30-50)65(85-57)86-60-56(43-77-37-46-21-7-2-8-22-46)84-66(88-67(73)69(70,71)72)63(81-40-49-27-13-5-14-28-49)61(60)80-39-48-25-11-4-12-26-48/h2-34,55-57,59-66,73H,35-44H2,1H3/b73-67+.
What are the key properties of [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?
[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 1257.65 g/mol, XLogP of 12.99, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 85320594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).