(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

C24H40O5 — CID 73349169

IUPAC(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
SMILESCC1=C(CC[C@]2(C)O[C@H]2CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C24H40O5/c1-16-8-7-12-22(3,4)18(16)9-15-24(6)20(27-24)11-14-23(5)13-10-19(28-29-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26)/t17-,19+,20+,23+,24+/m1/s1
InChIKeyQVVWUQNRKZFZHV-XMPUZHHRSA-N
MW408.58 g/mol
LogP5.82
Rot. Bonds8

About (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

(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 (PubChem CID 73349169) 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-[2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]oxiran-2-yl]ethyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(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
PubChem CID73349169
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(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
SMILESCC1=C(CC[C@]2(C)O[C@H]2CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C24H40O5/c1-16-8-7-12-22(3,4)18(16)9-15-24(6)20(27-24)11-14-23(5)13-10-19(28-29-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26)/t17-,19+,20+,23+,24+/m1/s1
InChIKeyQVVWUQNRKZFZHV-XMPUZHHRSA-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-[2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]oxiran-2-yl]ethyl]dioxan-3-yl]propanoic acid with MolForge

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Related Compounds

(-)-Muqubilin A
CID 21600068
Diacarperoxide A
CID 25017959
(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
Epimuqubilin A
CID 21600069
(2R)-2-[(3R,6S)-6-[3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
CID 101335827
Aikupikoxide A
CID 10002487
Nuapapuin A Methyl Ester
CID 10854517
Diacarnoxide C
CID 16104923
Diacarnoxide D
CID 16104924
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(CC[C@]2(C)O[C@H]2CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1.
What is the InChIKey of (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?
The InChIKey is QVVWUQNRKZFZHV-XMPUZHHRSA-N. The full InChI is InChI=1S/C24H40O5/c1-16-8-7-12-22(3,4)18(16)9-15-24(6)20(27-24)11-14-23(5)13-10-19(28-29-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26)/t17-,19+,20+,23+,24+/m1/s1.
What are the key properties of (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?
(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 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-[2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]oxiran-2-yl]ethyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 73349169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).