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

C25H44O4 — CID 169186232

IUPAC(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane
SMILESCC1=C[C@H]2OC(CCCCO)C=C(CO)[C@H]2CC1=O.CCCCCCCCCC
InChIInChI=1S/C15H22O4.C10H22/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(19-15)4-2-3-5-16;1-3-5-7-9-10-8-6-4-2/h6-7,12-13,15-17H,2-5,8-9H2,1H3;3-10H2,1-2H3/t12?,13-,15-;/m1./s1
InChIKeyJEIXCXNGNZTQRA-GURJVRFHSA-N
MW408.62 g/mol
LogP5.52
Rot. Bonds12

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

(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane (PubChem CID 169186232) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane.

Molecular Properties

Compound Name(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane
PubChem CID169186232
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane
SMILESCC1=C[C@H]2OC(CCCCO)C=C(CO)[C@H]2CC1=O.CCCCCCCCCC
InChIInChI=1S/C15H22O4.C10H22/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(19-15)4-2-3-5-16;1-3-5-7-9-10-8-6-4-2/h6-7,12-13,15-17H,2-5,8-9H2,1H3;3-10H2,1-2H3/t12?,13-,15-;/m1./s1
InChIKeyJEIXCXNGNZTQRA-GURJVRFHSA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 55.52
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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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;decane?
The IUPAC name of (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane (CID 169186232) is (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane.
What is the SMILES notation for (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane?
The canonical SMILES for (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane is CC1=C[C@H]2OC(CCCCO)C=C(CO)[C@H]2CC1=O.CCCCCCCCCC.
What is the InChIKey of (4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane?
The InChIKey is JEIXCXNGNZTQRA-GURJVRFHSA-N. The full InChI is InChI=1S/C15H22O4.C10H22/c1-10-6-15-13(8-14(10)18)11(9-17)7-12(19-15)4-2-3-5-16;1-3-5-7-9-10-8-6-4-2/h6-7,12-13,15-17H,2-5,8-9H2,1H3;3-10H2,1-2H3/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;decane?
(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one;decane has a molecular weight of 408.62 g/mol, XLogP of 5.52, 12 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;decane is sourced from PubChem (CID 169186232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).