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

C16H25FO4 — CID 88931336

IUPAC(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](F)C[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CC=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/t10-,11+,12+,13+,14+,15?,16-/m0/s1
InChIKeyVCDSHCQQTQFVCH-NPCWELJSSA-N
MW300.37 g/mol
LogP2.00
Rot. Bonds4

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

(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 88931336) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID88931336
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](F)C[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CC=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/t10-,11+,12+,13+,14+,15?,16-/m0/s1
InChIKeyVCDSHCQQTQFVCH-NPCWELJSSA-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'}

Analyze (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol with MolForge

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Related Compounds

CID 222778
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CID 44385027
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CID 51049442
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CID 51049447
CID 51049447
CID 128394
CID 128394
CID 133053849
CID 133053849
CID 219089
CID 219089
CID 46192947
CID 46192947
CID 163063636
CID 163063636
CID 49823459
CID 49823459
CID 13848821
CID 13848821
CID 12309928
CID 12309928

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 88931336) is (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CO[C@@H]1[C@H](O)[C@@H](F)C[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is VCDSHCQQTQFVCH-NPCWELJSSA-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/t10-,11+,12+,13+,14+,15?,16-/m0/s1.
What are the key properties of (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-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 (3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 88931336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).