(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

C22H22O5 — CID 134469551

IUPAC(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESC[C@@H]1C[C@H](O)C(O)[C@@]2(OCc3ccc(Cc4cc5ccccc5o4)cc32)O1
InChIInChI=1S/C22H22O5/c1-13-8-19(23)21(24)22(27-13)18-10-14(6-7-16(18)12-25-22)9-17-11-15-4-2-3-5-20(15)26-17/h2-7,10-11,13,19,21,23-24H,8-9,12H2,1H3/t13-,19+,21?,22+/m1/s1
InChIKeyXANRXMOFJXVPEA-LXZHMYGDSA-N
MW366.41 g/mol
LogP3.24
Rot. Bonds2

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

(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (PubChem CID 134469551) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
PubChem CID134469551
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESC[C@@H]1C[C@H](O)C(O)[C@@]2(OCc3ccc(Cc4cc5ccccc5o4)cc32)O1
InChIInChI=1S/C22H22O5/c1-13-8-19(23)21(24)22(27-13)18-10-14(6-7-16(18)12-25-22)9-17-11-15-4-2-3-5-20(15)26-17/h2-7,10-11,13,19,21,23-24H,8-9,12H2,1H3/t13-,19+,21?,22+/m1/s1
InChIKeyXANRXMOFJXVPEA-LXZHMYGDSA-N
XLogP3.24
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The IUPAC name of (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (CID 134469551) is (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.
What is the SMILES notation for (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The canonical SMILES for (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is C[C@@H]1C[C@H](O)C(O)[C@@]2(OCc3ccc(Cc4cc5ccccc5o4)cc32)O1.
What is the InChIKey of (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The InChIKey is XANRXMOFJXVPEA-LXZHMYGDSA-N. The full InChI is InChI=1S/C22H22O5/c1-13-8-19(23)21(24)22(27-13)18-10-14(6-7-16(18)12-25-22)9-17-11-15-4-2-3-5-20(15)26-17/h2-7,10-11,13,19,21,23-24H,8-9,12H2,1H3/t13-,19+,21?,22+/m1/s1.
What are the key properties of (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol has a molecular weight of 366.41 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is sourced from PubChem (CID 134469551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).