[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate

C21H23ClO6 — CID 143928485

IUPAC[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO6/c1-26-21(25)28-17-5-2-13(3-6-17)8-15-9-14(4-7-19(15)22)20-11-16(24)10-18(12-23)27-20/h2-7,9,16,18,20,23-24H,8,10-12H2,1H3
InChIKeyLCCQZSHQQVPTMG-UHFFFAOYSA-N
MW406.86 g/mol
LogP3.65
Rot. Bonds5

About [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate

[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate (PubChem CID 143928485) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 g/mol. Its IUPAC name is [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
PubChem CID143928485
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO6/c1-26-21(25)28-17-5-2-13(3-6-17)8-15-9-14(4-7-19(15)22)20-11-16(24)10-18(12-23)27-20/h2-7,9,16,18,20,23-24H,8,10-12H2,1H3
InChIKeyLCCQZSHQQVPTMG-UHFFFAOYSA-N
XLogP3.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[[4-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726162
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate
CID 77424211
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126546570
2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143768214

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate?
The IUPAC name of [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate (CID 143928485) is [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate?
The canonical SMILES for [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate is COC(=O)Oc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1.
What is the InChIKey of [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate?
The InChIKey is LCCQZSHQQVPTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO6/c1-26-21(25)28-17-5-2-13(3-6-17)8-15-9-14(4-7-19(15)22)20-11-16(24)10-18(12-23)27-20/h2-7,9,16,18,20,23-24H,8,10-12H2,1H3.
What are the key properties of [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate?
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate has a molecular weight of 406.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 143928485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).