4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite

C15H21FO4 — CID 169186244

IUPAC4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite
SMILESCC1=C[C@H]2OC(CCCCOF)C=C(CO)[C@H]2CC1=O
InChIInChI=1S/C15H21FO4/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(20-15)4-2-3-5-19-16/h6-7,12-13,15,17H,2-5,8-9H2,1H3/t12?,13-,15-/m1/s1
InChIKeyYDKXZZNQTWNCPA-JYRZLJSNSA-N
MW284.33 g/mol
LogP2.28
Rot. Bonds6

About 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite

4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite (PubChem CID 169186244) has the molecular formula C15H21FO4 and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite.

Molecular Properties

Compound Name4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite
PubChem CID169186244
Molecular FormulaC15H21FO4
Molecular Weight284.33 g/mol
Exact Mass284.14
IUPAC Name4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite
SMILESCC1=C[C@H]2OC(CCCCOF)C=C(CO)[C@H]2CC1=O
InChIInChI=1S/C15H21FO4/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(20-15)4-2-3-5-19-16/h6-7,12-13,15,17H,2-5,8-9H2,1H3/t12?,13-,15-/m1/s1
InChIKeyYDKXZZNQTWNCPA-JYRZLJSNSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phorbaketal A
CID 44605826
Phorbaketal E
CID 71579367
(2S,4'aR,6S,8'aR)-2-[(1E,5R)-5-hydroperoxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710438
[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] acetate
CID 168289219
Alotaketal A
CID 44542224
Alotaketal B
CID 44542223
(2S,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
CID 60149828
3-[(4,7-Dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite
CID 169186239
4-[4-(Hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite
CID 169186252
(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 46207153
(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 46207200
[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate
CID 73442964

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite?
The IUPAC name of 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite (CID 169186244) is 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite.
What is the SMILES notation for 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite?
The canonical SMILES for 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite is CC1=C[C@H]2OC(CCCCOF)C=C(CO)[C@H]2CC1=O.
What is the InChIKey of 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite?
The InChIKey is YDKXZZNQTWNCPA-JYRZLJSNSA-N. The full InChI is InChI=1S/C15H21FO4/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(20-15)4-2-3-5-19-16/h6-7,12-13,15,17H,2-5,8-9H2,1H3/t12?,13-,15-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite?
4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite has a molecular weight of 284.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite is sourced from PubChem (CID 169186244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).