[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate

C44H49ClO10 — CID 123425570

IUPAC[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate
SMILESCC(=O)OCC(CC(OCc1ccccc1)C(OCc1ccccc1)C(OC(C)=O)c1ccc(Cl)c(Cc2ccc(OCCOC3CC3)cc2)c1)OC(C)=O
InChIInChI=1S/C44H49ClO10/c1-30(46)51-29-40(54-31(2)47)26-42(52-27-34-10-6-4-7-11-34)44(53-28-35-12-8-5-9-13-35)43(55-32(3)48)36-16-21-41(45)37(25-36)24-33-14-17-38(18-15-33)49-22-23-50-39-19-20-39/h4-18,21,25,39-40,42-44H,19-20,22-24,26-29H2,1-3H3
InChIKeyJLWIYLYIMZQQDQ-UHFFFAOYSA-N
MW773.32 g/mol
LogP8.15
Rot. Bonds22

About [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate

[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate (PubChem CID 123425570) has the molecular formula C44H49ClO10 and a molecular weight of 773.32 g/mol. Its IUPAC name is [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate.

Molecular Properties

Compound Name[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate
PubChem CID123425570
Molecular FormulaC44H49ClO10
Molecular Weight773.32 g/mol
Exact Mass772.30
IUPAC Name[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate
SMILESCC(=O)OCC(CC(OCc1ccccc1)C(OCc1ccccc1)C(OC(C)=O)c1ccc(Cl)c(Cc2ccc(OCCOC3CC3)cc2)c1)OC(C)=O
InChIInChI=1S/C44H49ClO10/c1-30(46)51-29-40(54-31(2)47)26-42(52-27-34-10-6-4-7-11-34)44(53-28-35-12-8-5-9-13-35)43(55-32(3)48)36-16-21-41(45)37(25-36)24-33-14-17-38(18-15-33)49-22-23-50-39-19-20-39/h4-18,21,25,39-40,42-44H,19-20,22-24,26-29H2,1-3H3
InChIKeyJLWIYLYIMZQQDQ-UHFFFAOYSA-N
XLogP8.15
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.32
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182239
(2R,4R)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]hexane-1,2,4,6-tetrol
CID 130305846
[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 121281841
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
CID 59557755
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798098
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
CID 144747158
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
[(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798028
(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol
CID 141194981

Frequently Asked Questions

What is the IUPAC name of [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate?
The IUPAC name of [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate (CID 123425570) is [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate.
What is the SMILES notation for [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate?
The canonical SMILES for [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate is CC(=O)OCC(CC(OCc1ccccc1)C(OCc1ccccc1)C(OC(C)=O)c1ccc(Cl)c(Cc2ccc(OCCOC3CC3)cc2)c1)OC(C)=O.
What is the InChIKey of [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate?
The InChIKey is JLWIYLYIMZQQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClO10/c1-30(46)51-29-40(54-31(2)47)26-42(52-27-34-10-6-4-7-11-34)44(53-28-35-12-8-5-9-13-35)43(55-32(3)48)36-16-21-41(45)37(25-36)24-33-14-17-38(18-15-33)49-22-23-50-39-19-20-39/h4-18,21,25,39-40,42-44H,19-20,22-24,26-29H2,1-3H3.
What are the key properties of [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate?
[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate has a molecular weight of 773.32 g/mol, XLogP of 8.15, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate is sourced from PubChem (CID 123425570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).