[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C34H45ClN2O8 — CID 155346410

IUPAC[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C34H45ClN2O8/c35-28-9-6-23(19-24(28)18-22-4-7-26(8-5-22)44-27-12-17-42-20-27)33-32(40)31(39)30(38)29(45-33)21-43-34(41)37-15-10-25(11-16-37)36-13-2-1-3-14-36/h4-9,19,25,27,29-33,38-40H,1-3,10-18,20-21H2/t27-,29-,30-,31+,32-,33+/m1/s1
InChIKeyKYKTYTBNWXRAOK-ANCVDJAISA-N
MW645.19 g/mol
LogP3.71
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 155346410) has the molecular formula C34H45ClN2O8 and a molecular weight of 645.19 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID155346410
Molecular FormulaC34H45ClN2O8
Molecular Weight645.19 g/mol
Exact Mass644.29
IUPAC Name[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C34H45ClN2O8/c35-28-9-6-23(19-24(28)18-22-4-7-26(8-5-22)44-27-12-17-42-20-27)33-32(40)31(39)30(38)29(45-33)21-43-34(41)37-15-10-25(11-16-37)36-13-2-1-3-14-36/h4-9,19,25,27,29-33,38-40H,1-3,10-18,20-21H2/t27-,29-,30-,31+,32-,33+/m1/s1
InChIKeyKYKTYTBNWXRAOK-ANCVDJAISA-N
XLogP3.71
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.19
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 155346414
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 155346407
(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 164575415
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid;hydrochloride
CID 164575413
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012
[(2R,3R,4R,5S,6R)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 163202739
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 155346410) is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is KYKTYTBNWXRAOK-ANCVDJAISA-N. The full InChI is InChI=1S/C34H45ClN2O8/c35-28-9-6-23(19-24(28)18-22-4-7-26(8-5-22)44-27-12-17-42-20-27)33-32(40)31(39)30(38)29(45-33)21-43-34(41)37-15-10-25(11-16-37)36-13-2-1-3-14-36/h4-9,19,25,27,29-33,38-40H,1-3,10-18,20-21H2/t27-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 645.19 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 155346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).