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

C22H24O7 — CID 169098183

IUPAC(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H24O7/c1-2-12-3-5-13(6-4-12)9-14-7-8-15-16(10-14)22(29-21(15)27)20(26)19(25)18(24)17(11-23)28-22/h3-8,10,17-20,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,22-/m1/s1
InChIKeyCIIIAHCNCPVXNH-OUUKCGNVSA-N
MW400.43 g/mol
LogP0.64
Rot. Bonds4

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

(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one (PubChem CID 169098183) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one
PubChem CID169098183
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H24O7/c1-2-12-3-5-13(6-4-12)9-14-7-8-15-16(10-14)22(29-21(15)27)20(26)19(25)18(24)17(11-23)28-22/h3-8,10,17-20,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,22-/m1/s1
InChIKeyCIIIAHCNCPVXNH-OUUKCGNVSA-N
XLogP0.64
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one?
The IUPAC name of (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one (CID 169098183) is (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one.
What is the SMILES notation for (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one?
The canonical SMILES for (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one is CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one?
The InChIKey is CIIIAHCNCPVXNH-OUUKCGNVSA-N. The full InChI is InChI=1S/C22H24O7/c1-2-12-3-5-13(6-4-12)9-14-7-8-15-16(10-14)22(29-21(15)27)20(26)19(25)18(24)17(11-23)28-22/h3-8,10,17-20,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,22-/m1/s1.
What are the key properties of (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one?
(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one has a molecular weight of 400.43 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one is sourced from PubChem (CID 169098183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).