(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid

C24H40O5 — CID 162935166

IUPAC(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1
InChIInChI=1S/C24H40O5/c1-16-8-7-13-23(4,5)19(16)10-9-17(2)20(25)11-14-24(6)15-12-21(28-29-24)18(3)22(26)27/h18,20-21,25H,2,7-15H2,1,3-6H3,(H,26,27)/t18-,20+,21+,24-/m0/s1
InChIKeyNDKHPMJGCFZKDC-WTMJVXIESA-N
MW408.58 g/mol
LogP5.58
Rot. Bonds9

About (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid

(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 162935166) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID162935166
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1
InChIInChI=1S/C24H40O5/c1-16-8-7-13-23(4,5)19(16)10-9-17(2)20(25)11-14-24(6)15-12-21(28-29-24)18(3)22(26)27/h18,20-21,25H,2,7-15H2,1,3-6H3,(H,26,27)/t18-,20+,21+,24-/m0/s1
InChIKeyNDKHPMJGCFZKDC-WTMJVXIESA-N
XLogP5.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid (CID 162935166) is (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid is C=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1.
What is the InChIKey of (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is NDKHPMJGCFZKDC-WTMJVXIESA-N. The full InChI is InChI=1S/C24H40O5/c1-16-8-7-13-23(4,5)19(16)10-9-17(2)20(25)11-14-24(6)15-12-21(28-29-24)18(3)22(26)27/h18,20-21,25H,2,7-15H2,1,3-6H3,(H,26,27)/t18-,20+,21+,24-/m0/s1.
What are the key properties of (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 162935166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).