(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

C24H25NO3S — CID 134469592

IUPAC(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCc1cc2c(cc1Cc1ncc(-c3ccccc3)s1)[C@]1(C[C@@H](O)C[C@@H](C)O1)OC2
InChIInChI=1S/C24H25NO3S/c1-15-8-19-14-27-24(12-20(26)9-16(2)28-24)21(19)10-18(15)11-23-25-13-22(29-23)17-6-4-3-5-7-17/h3-8,10,13,16,20,26H,9,11-12,14H2,1-2H3/t16-,20+,24-/m1/s1
InChIKeyWZPDYUXJRRKMME-AAORUROXSA-N
MW407.54 g/mol
LogP4.95
Rot. Bonds3

About (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 134469592) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID134469592
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCc1cc2c(cc1Cc1ncc(-c3ccccc3)s1)[C@]1(C[C@@H](O)C[C@@H](C)O1)OC2
InChIInChI=1S/C24H25NO3S/c1-15-8-19-14-27-24(12-20(26)9-16(2)28-24)21(19)10-18(15)11-23-25-13-22(29-23)17-6-4-3-5-7-17/h3-8,10,13,16,20,26H,9,11-12,14H2,1-2H3/t16-,20+,24-/m1/s1
InChIKeyWZPDYUXJRRKMME-AAORUROXSA-N
XLogP4.95
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 134469592) is (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is Cc1cc2c(cc1Cc1ncc(-c3ccccc3)s1)[C@]1(C[C@@H](O)C[C@@H](C)O1)OC2.
What is the InChIKey of (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is WZPDYUXJRRKMME-AAORUROXSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-15-8-19-14-27-24(12-20(26)9-16(2)28-24)21(19)10-18(15)11-23-25-13-22(29-23)17-6-4-3-5-7-17/h3-8,10,13,16,20,26H,9,11-12,14H2,1-2H3/t16-,20+,24-/m1/s1.
What are the key properties of (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 407.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 134469592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).