2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H25ClO8 — CID 91009763

IUPAC2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(C(O)(O)c3ccc(C4(O)CC4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C22H25ClO8/c23-15-6-1-11(20-19(27)18(26)17(25)16(10-24)31-20)9-14(15)22(29,30)13-4-2-12(3-5-13)21(28)7-8-21/h1-6,9,16-20,24-30H,7-8,10H2
InChIKeyMLUXWIMTFUMXRL-UHFFFAOYSA-N
MW452.89 g/mol
LogP0.02
Rot. Bonds5

About 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91009763) has the molecular formula C22H25ClO8 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID91009763
Molecular FormulaC22H25ClO8
Molecular Weight452.89 g/mol
Exact Mass452.12
IUPAC Name2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(C(O)(O)c3ccc(C4(O)CC4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C22H25ClO8/c23-15-6-1-11(20-19(27)18(26)17(25)16(10-24)31-20)9-14(15)22(29,30)13-4-2-12(3-5-13)21(28)7-8-21/h1-6,9,16-20,24-30H,7-8,10H2
InChIKeyMLUXWIMTFUMXRL-UHFFFAOYSA-N
XLogP0.02
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 50.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91009763) is 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2ccc(Cl)c(C(O)(O)c3ccc(C4(O)CC4)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MLUXWIMTFUMXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO8/c23-15-6-1-11(20-19(27)18(26)17(25)16(10-24)31-20)9-14(15)22(29,30)13-4-2-12(3-5-13)21(28)7-8-21/h1-6,9,16-20,24-30H,7-8,10H2.
What are the key properties of 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 452.89 g/mol, XLogP of 0.02, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91009763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).