(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

C24H40O5 — CID 73356778

IUPAC(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
SMILESC/C(=C\CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C
InChIInChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t18-,19+,22-,23?,24?/m1/s1
InChIKeyZJDQUUJWNSJRQH-CIFDRLGPSA-N
MW408.58 g/mol
LogP5.82
Rot. Bonds8

About (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid (PubChem CID 73356778) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
PubChem CID73356778
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
SMILESC/C(=C\CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C
InChIInChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t18-,19+,22-,23?,24?/m1/s1
InChIKeyZJDQUUJWNSJRQH-CIFDRLGPSA-N
XLogP5.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(3S,6R)-6-methyl-6-[2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]oxiran-2-yl]ethyl]dioxan-3-yl]propanoic acid
CID 73349169
(-)-Muqubilin A
CID 21600068
Epimuqubilin A
CID 21600069
muqubilin B
CID 10550177
(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
CID 127030345
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
CID 127032426
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(2-hydroxy-1,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
CID 127032427
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
CID 127032428
(2R)-2-[(3R,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 45267914
Negombatoperoxide A
CID 46939505
Muqubilin
CID 6436222
Mycaperoxide H
CID 11741259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid (CID 73356778) is (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid is C/C(=C\CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C.
What is the InChIKey of (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The InChIKey is ZJDQUUJWNSJRQH-CIFDRLGPSA-N. The full InChI is InChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t18-,19+,22-,23?,24?/m1/s1.
What are the key properties of (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 73356778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).