(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

C18H18ClFO3S — CID 134469362

IUPAC(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCC1CC(O)C[C@@]2(OCc3cc(F)c(Cc4ccc(Cl)s4)cc32)O1
InChIInChI=1S/C18H18ClFO3S/c1-10-4-13(21)8-18(23-10)15-6-11(5-14-2-3-17(19)24-14)16(20)7-12(15)9-22-18/h2-3,6-7,10,13,21H,4-5,8-9H2,1H3/t10?,13?,18-/m1/s1
InChIKeyAQJASPBWFUAZCJ-TWPJBNHHSA-N
MW368.86 g/mol
LogP4.37
Rot. Bonds2

About (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 134469362) has the molecular formula C18H18ClFO3S and a molecular weight of 368.86 g/mol. Its IUPAC name is (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID134469362
Molecular FormulaC18H18ClFO3S
Molecular Weight368.86 g/mol
Exact Mass368.06
IUPAC Name(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCC1CC(O)C[C@@]2(OCc3cc(F)c(Cc4ccc(Cl)s4)cc32)O1
InChIInChI=1S/C18H18ClFO3S/c1-10-4-13(21)8-18(23-10)15-6-11(5-14-2-3-17(19)24-14)16(20)7-12(15)9-22-18/h2-3,6-7,10,13,21H,4-5,8-9H2,1H3/t10?,13?,18-/m1/s1
InChIKeyAQJASPBWFUAZCJ-TWPJBNHHSA-N
XLogP4.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 134469362) is (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is CC1CC(O)C[C@@]2(OCc3cc(F)c(Cc4ccc(Cl)s4)cc32)O1.
What is the InChIKey of (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is AQJASPBWFUAZCJ-TWPJBNHHSA-N. The full InChI is InChI=1S/C18H18ClFO3S/c1-10-4-13(21)8-18(23-10)15-6-11(5-14-2-3-17(19)24-14)16(20)7-12(15)9-22-18/h2-3,6-7,10,13,21H,4-5,8-9H2,1H3/t10?,13?,18-/m1/s1.
What are the key properties of (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 368.86 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 134469362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).