(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

C24H29ClO6 — CID 134485158

IUPAC(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)CC(O)[C@@H]1O
InChIInChI=1S/C24H29ClO6/c25-20-8-3-16(22-13-21(27)24(28)23(14-26)31-22)12-17(20)11-15-1-4-18(5-2-15)29-9-10-30-19-6-7-19/h1-5,8,12,19,21-24,26-28H,6-7,9-11,13-14H2/t21?,22?,23?,24-/m0/s1
InChIKeyOQNPIVZVNZYCNI-GVWQBGCGSA-N
MW448.94 g/mol
LogP3.03
Rot. Bonds9

About (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 134485158) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID134485158
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)CC(O)[C@@H]1O
InChIInChI=1S/C24H29ClO6/c25-20-8-3-16(22-13-21(27)24(28)23(14-26)31-22)12-17(20)11-15-1-4-18(5-2-15)29-9-10-30-19-6-7-19/h1-5,8,12,19,21-24,26-28H,6-7,9-11,13-14H2/t21?,22?,23?,24-/m0/s1
InChIKeyOQNPIVZVNZYCNI-GVWQBGCGSA-N
XLogP3.03
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
(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
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
CID 144747158
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
CID 176944268
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 126552895
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 122415252
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
CID 143726250
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145183266
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
CID 59557755

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 134485158) is (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is OCC1OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)CC(O)[C@@H]1O.
What is the InChIKey of (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is OQNPIVZVNZYCNI-GVWQBGCGSA-N. The full InChI is InChI=1S/C24H29ClO6/c25-20-8-3-16(22-13-21(27)24(28)23(14-26)31-22)12-17(20)11-15-1-4-18(5-2-15)29-9-10-30-19-6-7-19/h1-5,8,12,19,21-24,26-28H,6-7,9-11,13-14H2/t21?,22?,23?,24-/m0/s1.
What are the key properties of (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 448.94 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 134485158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).