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

C22H26O5 — CID 135360458

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-17-12-26-22(18(17)11-16)21(25)20(24)19(23)13(2)27-22/h4-9,11,13,19-21,23-25H,3,10,12H2,1-2H3/t13-,19-,20+,21-,22+/m1/s1
InChIKeyTYKNXFPQGLILIT-YKQWKKEUSA-N
MW370.45 g/mol
LogP2.02
Rot. Bonds3

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

(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360458) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)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-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360458
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-17-12-26-22(18(17)11-16)21(25)20(24)19(23)13(2)27-22/h4-9,11,13,19-21,23-25H,3,10,12H2,1-2H3/t13-,19-,20+,21-,22+/m1/s1
InChIKeyTYKNXFPQGLILIT-YKQWKKEUSA-N
XLogP2.02
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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'-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-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360458) is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1ccc(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-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is TYKNXFPQGLILIT-YKQWKKEUSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-17-12-26-22(18(17)11-16)21(25)20(24)19(23)13(2)27-22/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-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 370.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).