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

C24H40O5 — CID 11189028

IUPAC(2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid
SMILESCC1=C(CCC(C)(O)/C=C/C[C@@]2(C)CC[C@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C24H40O5/c1-17-9-7-12-22(3,4)19(17)10-15-23(5,27)13-8-14-24(6)16-11-20(28-29-24)18(2)21(25)26/h8,13,18,20,27H,7,9-12,14-16H2,1-6H3,(H,25,26)/b13-8+/t18-,20+,23?,24-/m0/s1
InChIKeyIOPIOUHRQRYDMU-GGYDGERUSA-N
MW408.58 g/mol
LogP5.58
Rot. Bonds8

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

(2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 11189028) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID11189028
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid
SMILESCC1=C(CCC(C)(O)/C=C/C[C@@]2(C)CC[C@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C24H40O5/c1-17-9-7-12-22(3,4)19(17)10-15-23(5,27)13-8-14-24(6)16-11-20(28-29-24)18(2)21(25)26/h8,13,18,20,27H,7,9-12,14-16H2,1-6H3,(H,25,26)/b13-8+/t18-,20+,23?,24-/m0/s1
InChIKeyIOPIOUHRQRYDMU-GGYDGERUSA-N
XLogP5.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid (CID 11189028) is (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid is CC1=C(CCC(C)(O)/C=C/C[C@@]2(C)CC[C@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1.
What is the InChIKey of (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is IOPIOUHRQRYDMU-GGYDGERUSA-N. The full InChI is InChI=1S/C24H40O5/c1-17-9-7-12-22(3,4)19(17)10-15-23(5,27)13-8-14-24(6)16-11-20(28-29-24)18(2)21(25)26/h8,13,18,20,27H,7,9-12,14-16H2,1-6H3,(H,25,26)/b13-8+/t18-,20+,23?,24-/m0/s1.
What are the key properties of (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,6R)-6-[(E)-4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 11189028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).