(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C22H26O6 — CID 140930589

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O6/c1-3-26-17-8-5-14(6-9-17)10-15-4-7-16-12-27-22(18(16)11-15)21(25)20(24)19(23)13(2)28-22/h4-9,11,13,19-21,23-25H,3,10,12H2,1-2H3/t13-,19-,20+,21-,22+/m1/s1
InChIKeySYXYKIPMWMDVOM-YKQWKKEUSA-N
MW386.44 g/mol
LogP1.86
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 140930589) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[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-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID140930589
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O6/c1-3-26-17-8-5-14(6-9-17)10-15-4-7-16-12-27-22(18(16)11-15)21(25)20(24)19(23)13(2)28-22/h4-9,11,13,19-21,23-25H,3,10,12H2,1-2H3/t13-,19-,20+,21-,22+/m1/s1
InChIKeySYXYKIPMWMDVOM-YKQWKKEUSA-N
XLogP1.86
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[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-ethoxyphenyl)methyl]-6'-methylspiro[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-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 140930589) is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[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-ethoxyphenyl)methyl]-6'-methylspiro[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-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is SYXYKIPMWMDVOM-YKQWKKEUSA-N. The full InChI is InChI=1S/C22H26O6/c1-3-26-17-8-5-14(6-9-17)10-15-4-7-16-12-27-22(18(16)11-15)21(25)20(24)19(23)13(2)28-22/h4-9,11,13,19-21,23-25H,3,10,12H2,1-2H3/t13-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 386.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 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-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 140930589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).