[(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol

C22H33FO5 — CID 71018032

IUPAC[(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)C[C@@]2(OCc3cc(F)c(CO)cc32)O1
InChIInChI=1S/C22H33FO5/c1-3-5-7-25-15-19-11-18(26-8-6-4-2)12-22(28-19)20-9-16(13-24)21(23)10-17(20)14-27-22/h9-10,18-19,24H,3-8,11-15H2,1-2H3/t18-,19-,22+/m0/s1
InChIKeyCLVWRVWHKHJOKO-CNNODRBYSA-N
MW396.50 g/mol
LogP4.18
Rot. Bonds10

About [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol

[(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol (PubChem CID 71018032) has the molecular formula C22H33FO5 and a molecular weight of 396.50 g/mol. Its IUPAC name is [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol.

Molecular Properties

Compound Name[(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol
PubChem CID71018032
Molecular FormulaC22H33FO5
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)C[C@@]2(OCc3cc(F)c(CO)cc32)O1
InChIInChI=1S/C22H33FO5/c1-3-5-7-25-15-19-11-18(26-8-6-4-2)12-22(28-19)20-9-16(13-24)21(23)10-17(20)14-27-22/h9-10,18-19,24H,3-8,11-15H2,1-2H3/t18-,19-,22+/m0/s1
InChIKeyCLVWRVWHKHJOKO-CNNODRBYSA-N
XLogP4.18
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tofogliflozin
CID 46908929
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488087
(3S,3'R,4'S,5'S,6'R)-5-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556380
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556391
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556406
CID 57556409
CID 57556409
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556416
4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]benzonitrile
CID 57556431
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556433
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58507570
(3S,3'R,4'S,5'S,6'R)-5-[(4-cyclopropylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 60134927
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360458

Frequently Asked Questions

What is the IUPAC name of [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol?
The IUPAC name of [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol (CID 71018032) is [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol.
What is the SMILES notation for [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol?
The canonical SMILES for [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol is CCCCOC[C@@H]1C[C@H](OCCCC)C[C@@]2(OCc3cc(F)c(CO)cc32)O1.
What is the InChIKey of [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol?
The InChIKey is CLVWRVWHKHJOKO-CNNODRBYSA-N. The full InChI is InChI=1S/C22H33FO5/c1-3-5-7-25-15-19-11-18(26-8-6-4-2)12-22(28-19)20-9-16(13-24)21(23)10-17(20)14-27-22/h9-10,18-19,24H,3-8,11-15H2,1-2H3/t18-,19-,22+/m0/s1.
What are the key properties of [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol?
[(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol has a molecular weight of 396.50 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4'S,6'S)-4'-butoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanol is sourced from PubChem (CID 71018032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).