7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C16H25FO4 — CID 123601331

IUPAC7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)C(F)CC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C16H25FO4/c1-9(2)5-6-11-15(3,21-11)14-13(19-4)12(18)10(17)7-16(14)8-20-16/h5,10-14,18H,6-8H2,1-4H3
InChIKeyVCDSHCQQTQFVCH-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.00
Rot. Bonds4

About 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 123601331) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID123601331
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)C(F)CC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C16H25FO4/c1-9(2)5-6-11-15(3,21-11)14-13(19-4)12(18)10(17)7-16(14)8-20-16/h5,10-14,18H,6-8H2,1-4H3
InChIKeyVCDSHCQQTQFVCH-UHFFFAOYSA-N
XLogP2.00
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Fumagillol
CID 222778
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 44385027
(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
CID 51049447
4-(2-Methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(2.5)octane-5,6-diol
CID 128394
(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 51049442
(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 133053849
5-Demethoxyfumagillol
CID 46192947
4-(1,5-Dimethyl-1,2-epoxy-4-hexenyl)-5-methoxy-1-oxaspiro(2.5)octan-6-ol
CID 219089
(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
CID 163063636
[(3R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 49823459
FR 65814
CID 13848821
(3R,4R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 12309928

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 123601331) is 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is COC1C(O)C(F)CC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is VCDSHCQQTQFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO4/c1-9(2)5-6-11-15(3,21-11)14-13(19-4)12(18)10(17)7-16(14)8-20-16/h5,10-14,18H,6-8H2,1-4H3.
What are the key properties of 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 300.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 123601331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).