[(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate

C43H59ClO11 — CID 163202743

IUPAC[(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H59ClO11/c1-40(2,3)36(45)50-24-31(52-37(46)41(4,5)6)33-35(55-39(48)43(10,11)12)34(54-38(47)42(7,8)9)32(53-33)26-15-18-30(44)27(22-26)21-25-13-16-28(17-14-25)51-29-19-20-49-23-29/h13-18,22,29,31-35H,19-21,23-24H2,1-12H3/t29-,31+,32-,33+,34-,35-/m0/s1
InChIKeyQMWPOMNRLJFCJS-GSAWLEMGSA-N
MW787.39 g/mol
LogP8.00
Rot. Bonds11

About [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate

[(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate (PubChem CID 163202743) has the molecular formula C43H59ClO11 and a molecular weight of 787.39 g/mol. Its IUPAC name is [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate
PubChem CID163202743
Molecular FormulaC43H59ClO11
Molecular Weight787.39 g/mol
Exact Mass786.37
IUPAC Name[(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H59ClO11/c1-40(2,3)36(45)50-24-31(52-37(46)41(4,5)6)33-35(55-39(48)43(10,11)12)34(54-38(47)42(7,8)9)32(53-33)26-15-18-30(44)27(22-26)21-25-13-16-28(17-14-25)51-29-19-20-49-23-29/h13-18,22,29,31-35H,19-21,23-24H2,1-12H3/t29-,31+,32-,33+,34-,35-/m0/s1
InChIKeyQMWPOMNRLJFCJS-GSAWLEMGSA-N
XLogP8.00
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.39
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(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
[(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,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
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
(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
(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
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(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
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158394944
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate (CID 163202743) is [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate?
The InChIKey is QMWPOMNRLJFCJS-GSAWLEMGSA-N. The full InChI is InChI=1S/C43H59ClO11/c1-40(2,3)36(45)50-24-31(52-37(46)41(4,5)6)33-35(55-39(48)43(10,11)12)34(54-38(47)42(7,8)9)32(53-33)26-15-18-30(44)27(22-26)21-25-13-16-28(17-14-25)51-29-19-20-49-23-29/h13-18,22,29,31-35H,19-21,23-24H2,1-12H3/t29-,31+,32-,33+,34-,35-/m0/s1.
What are the key properties of [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate?
[(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate has a molecular weight of 787.39 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3S,4S,5S)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163202743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).