(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C22H24O7 — CID 86605981

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESC#Cc1ccc(Cc2ccc(OC)c([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H24O7/c1-3-13-4-6-14(7-5-13)10-15-8-9-17(28-2)16(11-15)22(27)21(26)20(25)19(24)18(12-23)29-22/h1,4-9,11,18-21,23-27H,10,12H2,2H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyAHPHBMNKCIWEBW-QMCAAQAGSA-N
MW400.43 g/mol
LogP-0.11
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 86605981) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID86605981
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESC#Cc1ccc(Cc2ccc(OC)c([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H24O7/c1-3-13-4-6-14(7-5-13)10-15-8-9-17(28-2)16(11-15)22(27)21(26)20(25)19(24)18(12-23)29-22/h1,4-9,11,18-21,23-27H,10,12H2,2H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyAHPHBMNKCIWEBW-QMCAAQAGSA-N
XLogP-0.11
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 86605981) is (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is C#Cc1ccc(Cc2ccc(OC)c([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is AHPHBMNKCIWEBW-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H24O7/c1-3-13-4-6-14(7-5-13)10-15-8-9-17(28-2)16(11-15)22(27)21(26)20(25)19(24)18(12-23)29-22/h1,4-9,11,18-21,23-27H,10,12H2,2H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 400.43 g/mol, XLogP of -0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 86605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).