(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H27ClO6 — CID 59267184

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C#C[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H27ClO6/c26-20-8-7-18(25-24(30)23(29)22(28)21(13-27)32-25)12-19(20)11-16-4-1-15(2-5-16)3-6-17-9-10-31-14-17/h1-2,4-5,7-8,12,17,21-25,27-30H,9-11,13-14H2/t17-,21-,22-,23+,24-,25+/m1/s1
InChIKeySRTLZOUPCKYBMA-WLCVEHSRSA-N
MW458.94 g/mol
LogP1.83
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59267184) has the molecular formula C25H27ClO6 and a molecular weight of 458.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59267184
Molecular FormulaC25H27ClO6
Molecular Weight458.94 g/mol
Exact Mass458.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C#C[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H27ClO6/c26-20-8-7-18(25-24(30)23(29)22(28)21(13-27)32-25)12-19(20)11-16-4-1-15(2-5-16)3-6-17-9-10-31-14-17/h1-2,4-5,7-8,12,17,21-25,27-30H,9-11,13-14H2/t17-,21-,22-,23+,24-,25+/m1/s1
InChIKeySRTLZOUPCKYBMA-WLCVEHSRSA-N
XLogP1.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59267207
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143726260
(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
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(3R,5S,6R)-2-[4-chloro-3-[[4-(3-methoxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143242989
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-cyclopropylprop-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25197294
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085540

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59267184) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C#C[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SRTLZOUPCKYBMA-WLCVEHSRSA-N. The full InChI is InChI=1S/C25H27ClO6/c26-20-8-7-18(25-24(30)23(29)22(28)21(13-27)32-25)12-19(20)11-16-4-1-15(2-5-16)3-6-17-9-10-31-14-17/h1-2,4-5,7-8,12,17,21-25,27-30H,9-11,13-14H2/t17-,21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 458.94 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59267184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).