2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

C27H44O4 — CID 169186236

IUPAC2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESC=C(C)CCCC(=C)C.C=C(CCO)CC1C=C(CO)C2CC(=O)C(C)=CC2O1.CC
InChIInChI=1S/C16H22O4.C9H16.C2H6/c1-10(3-4-17)5-13-7-12(9-18)14-8-15(19)11(2)6-16(14)20-13;1-8(2)6-5-7-9(3)4;1-2/h6-7,13-14,16-18H,1,3-5,8-9H2,2H3;1,3,5-7H2,2,4H3;1-2H3
InChIKeyMZZVXWCPMHSOKT-UHFFFAOYSA-N
MW432.65 g/mol
LogP5.87
Rot. Bonds9

About 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (PubChem CID 169186236) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.

Molecular Properties

Compound Name2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
PubChem CID169186236
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESC=C(C)CCCC(=C)C.C=C(CCO)CC1C=C(CO)C2CC(=O)C(C)=CC2O1.CC
InChIInChI=1S/C16H22O4.C9H16.C2H6/c1-10(3-4-17)5-13-7-12(9-18)14-8-15(19)11(2)6-16(14)20-13;1-8(2)6-5-7-9(3)4;1-2/h6-7,13-14,16-18H,1,3-5,8-9H2,2H3;1,3,5-7H2,2,4H3;1-2H3
InChIKeyMZZVXWCPMHSOKT-UHFFFAOYSA-N
XLogP5.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phorbaketal A
CID 44605826
Phorbaketal E
CID 71579367
(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710437
(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,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
Gombaspiroketal A
CID 102136363
Gombaspiroketal B
CID 102136364
gombaspiroketal C
CID 163121034

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The IUPAC name of 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (CID 169186236) is 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.
What is the SMILES notation for 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The canonical SMILES for 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is C=C(C)CCCC(=C)C.C=C(CCO)CC1C=C(CO)C2CC(=O)C(C)=CC2O1.CC.
What is the InChIKey of 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The InChIKey is MZZVXWCPMHSOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C9H16.C2H6/c1-10(3-4-17)5-13-7-12(9-18)14-8-15(19)11(2)6-16(14)20-13;1-8(2)6-5-7-9(3)4;1-2/h6-7,13-14,16-18H,1,3-5,8-9H2,2H3;1,3,5-7H2,2,4H3;1-2H3.
What are the key properties of 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one has a molecular weight of 432.65 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is sourced from PubChem (CID 169186236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).