(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol

C24H29FO5 — CID 143617407

IUPAC(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol
SMILESCC(C)c1ccc(Cc2cc3c(cc2F)CO[C@]32OC(CO)[C@@H](O)[C@H](O)[C@H]2C)cc1
InChIInChI=1S/C24H29FO5/c1-13(2)16-6-4-15(5-7-16)8-17-9-19-18(10-20(17)25)12-29-24(19)14(3)22(27)23(28)21(11-26)30-24/h4-7,9-10,13-14,21-23,26-28H,8,11-12H2,1-3H3/t14-,21?,22-,23-,24-/m1/s1
InChIKeyYBTLXWFAOXVNEE-PQDKAXROSA-N
MW416.49 g/mol
LogP2.97
Rot. Bonds4

About (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol

(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol (PubChem CID 143617407) has the molecular formula C24H29FO5 and a molecular weight of 416.49 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol
PubChem CID143617407
Molecular FormulaC24H29FO5
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol
SMILESCC(C)c1ccc(Cc2cc3c(cc2F)CO[C@]32OC(CO)[C@@H](O)[C@H](O)[C@H]2C)cc1
InChIInChI=1S/C24H29FO5/c1-13(2)16-6-4-15(5-7-16)8-17-9-19-18(10-20(17)25)12-29-24(19)14(3)22(27)23(28)21(11-26)30-24/h4-7,9-10,13-14,21-23,26-28H,8,11-12H2,1-3H3/t14-,21?,22-,23-,24-/m1/s1
InChIKeyYBTLXWFAOXVNEE-PQDKAXROSA-N
XLogP2.97
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 25025209
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469353
(3S,3'R,4'S,5'S)-6-chloro-5-[(4-fluoro-2-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 146912330
5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469537
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11676456
(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
CID 145042091
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279016
(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol
CID 24831799
(3S,3'R,4'S,5'S)-5-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 138749007
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 160647876
(3S,3'R,4'S,5'S)-5-[(4-ethoxyphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 143656070

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol?
The IUPAC name of (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol (CID 143617407) is (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol.
What is the SMILES notation for (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol?
The canonical SMILES for (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol is CC(C)c1ccc(Cc2cc3c(cc2F)CO[C@]32OC(CO)[C@@H](O)[C@H](O)[C@H]2C)cc1.
What is the InChIKey of (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol?
The InChIKey is YBTLXWFAOXVNEE-PQDKAXROSA-N. The full InChI is InChI=1S/C24H29FO5/c1-13(2)16-6-4-15(5-7-16)8-17-9-19-18(10-20(17)25)12-29-24(19)14(3)22(27)23(28)21(11-26)30-24/h4-7,9-10,13-14,21-23,26-28H,8,11-12H2,1-3H3/t14-,21?,22-,23-,24-/m1/s1.
What are the key properties of (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol?
(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol has a molecular weight of 416.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol is sourced from PubChem (CID 143617407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).