(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C24H26O6 — CID 58507570

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC#Cc1cc2c(cc1Cc1ccc(CC)cc1)[C@]1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26O6/c1-3-14-5-7-15(8-6-14)9-17-11-19-18(10-16(17)4-2)13-29-24(19)23(28)22(27)21(26)20(12-25)30-24/h2,5-8,10-11,20-23,25-28H,3,9,12-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyLXQJVHGIPULTAO-SJSRKZJXSA-N
MW410.47 g/mol
LogP0.98
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 58507570) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID58507570
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC#Cc1cc2c(cc1Cc1ccc(CC)cc1)[C@]1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26O6/c1-3-14-5-7-15(8-6-14)9-17-11-19-18(10-16(17)4-2)13-29-24(19)23(28)22(27)21(26)20(12-25)30-24/h2,5-8,10-11,20-23,25-28H,3,9,12-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyLXQJVHGIPULTAO-SJSRKZJXSA-N
XLogP0.98
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 58507570) is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C#Cc1cc2c(cc1Cc1ccc(CC)cc1)[C@]1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is LXQJVHGIPULTAO-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H26O6/c1-3-14-5-7-15(8-6-14)9-17-11-19-18(10-16(17)4-2)13-29-24(19)23(28)22(27)21(26)20(12-25)30-24/h2,5-8,10-11,20-23,25-28H,3,9,12-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 410.47 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 58507570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).