(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

C24H40O4 — CID 6436222

IUPAC(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
SMILESCC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21+,24+/m1/s1
InChIKeyZJKZMXQQSDVDLA-LAJJABCHSA-N
MW392.58 g/mol
LogP6.61
Rot. Bonds8

About (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid (PubChem CID 6436222) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
PubChem CID6436222
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
SMILESCC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21+,24+/m1/s1
InChIKeyZJKZMXQQSDVDLA-LAJJABCHSA-N
XLogP6.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid (CID 6436222) is (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid is CC1=C(CC/C(C)=C/CC[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,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The InChIKey is ZJKZMXQQSDVDLA-LAJJABCHSA-N. The full InChI is InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21+,24+/m1/s1.
What are the key properties of (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 6436222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).