(3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C23H23ClO7 — CID 71768728

IUPAC(3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@@H](O)[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc5occc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23ClO7/c1-11(25)21-19(26)20(27)22(28)23(31-21)16-8-14(17(24)9-15(16)10-30-23)7-12-2-3-18-13(6-12)4-5-29-18/h2-6,8-9,11,19-22,25-28H,7,10H2,1H3/t11-,19+,20+,21-,22-,23+/m1/s1
InChIKeyGKOWPDPLJMKRTF-LSMLDRMDSA-N
MW446.88 g/mol
LogP2.22
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 71768728) has the molecular formula C23H23ClO7 and a molecular weight of 446.88 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]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-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID71768728
Molecular FormulaC23H23ClO7
Molecular Weight446.88 g/mol
Exact Mass446.11
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@@H](O)[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc5occc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23ClO7/c1-11(25)21-19(26)20(27)22(28)23(31-21)16-8-14(17(24)9-15(16)10-30-23)7-12-2-3-18-13(6-12)4-5-29-18/h2-6,8-9,11,19-22,25-28H,7,10H2,1H3/t11-,19+,20+,21-,22-,23+/m1/s1
InChIKeyGKOWPDPLJMKRTF-LSMLDRMDSA-N
XLogP2.22
TPSA112.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]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-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]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-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 71768728) is (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]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-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]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-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@@H](O)[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc5occc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is GKOWPDPLJMKRTF-LSMLDRMDSA-N. The full InChI is InChI=1S/C23H23ClO7/c1-11(25)21-19(26)20(27)22(28)23(31-21)16-8-14(17(24)9-15(16)10-30-23)7-12-2-3-18-13(6-12)4-5-29-18/h2-6,8-9,11,19-22,25-28H,7,10H2,1H3/t11-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 446.88 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-5-(1-benzofuran-5-ylmethyl)-6-chloro-6'-[(1R)-1-hydroxyethyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 71768728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).