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

C21H26O5S — CID 135360449

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H26O5S/c1-3-4-15-7-8-16(27-15)9-13-5-6-14-11-25-21(17(14)10-13)20(24)19(23)18(22)12(2)26-21/h5-8,10,12,18-20,22-24H,3-4,9,11H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1
InChIKeyGJNXFQGSYDOYAW-JLBFBPAZSA-N
MW390.50 g/mol
LogP2.48
Rot. Bonds4

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

(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360449) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360449
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H26O5S/c1-3-4-15-7-8-16(27-15)9-13-5-6-14-11-25-21(17(14)10-13)20(24)19(23)18(22)12(2)26-21/h5-8,10,12,18-20,22-24H,3-4,9,11H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1
InChIKeyGJNXFQGSYDOYAW-JLBFBPAZSA-N
XLogP2.48
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]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)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360449) is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]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)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is GJNXFQGSYDOYAW-JLBFBPAZSA-N. The full InChI is InChI=1S/C21H26O5S/c1-3-4-15-7-8-16(27-15)9-13-5-6-14-11-25-21(17(14)10-13)20(24)19(23)18(22)12(2)26-21/h5-8,10,12,18-20,22-24H,3-4,9,11H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 390.50 g/mol, XLogP of 2.48, 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)-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).