(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

C15H22O4 — CID 169186233

IUPAC(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESCC1=C[C@H]2OC(CCCCO)C=C(CO)[C@H]2CC1=O
InChIInChI=1S/C15H22O4/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(19-15)4-2-3-5-16/h6-7,12-13,15-17H,2-5,8-9H2,1H3/t12?,13-,15-/m1/s1
InChIKeyZWLHYULEHGCTEY-JYRZLJSNSA-N
MW266.34 g/mol
LogP1.37
Rot. Bonds5

About (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (PubChem CID 169186233) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.

Molecular Properties

Compound Name(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
PubChem CID169186233
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESCC1=C[C@H]2OC(CCCCO)C=C(CO)[C@H]2CC1=O
InChIInChI=1S/C15H22O4/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(19-15)4-2-3-5-16/h6-7,12-13,15-17H,2-5,8-9H2,1H3/t12?,13-,15-/m1/s1
InChIKeyZWLHYULEHGCTEY-JYRZLJSNSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
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
Phorbaketal D
CID 71578202
[(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
(3aS,5S,6E,10Z,11aR)-5-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 14312127
(3aS,5R,6E,10Z,11aS)-5-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162955559
[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 163194067
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
2-(6-hydroxy-2,6-dimethylhepta-1,4-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 76782891

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The IUPAC name of (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (CID 169186233) is (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.
What is the SMILES notation for (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The canonical SMILES for (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is CC1=C[C@H]2OC(CCCCO)C=C(CO)[C@H]2CC1=O.
What is the InChIKey of (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The InChIKey is ZWLHYULEHGCTEY-JYRZLJSNSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(19-15)4-2-3-5-16/h6-7,12-13,15-17H,2-5,8-9H2,1H3/t12?,13-,15-/m1/s1.
What are the key properties of (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one has a molecular weight of 266.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is sourced from PubChem (CID 169186233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).