(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid

C24H40O6 — CID 10002487

IUPAC(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid
SMILESCC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1
InChIInChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24-/m0/s1
InChIKeyUCWHHFGTUDDROG-VOXNSMEVSA-N
MW424.58 g/mol
LogP5.44
Rot. Bonds13

About (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid

(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid (PubChem CID 10002487) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid
PubChem CID10002487
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid
SMILESCC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1
InChIInChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24-/m0/s1
InChIKeyUCWHHFGTUDDROG-VOXNSMEVSA-N
XLogP5.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid (CID 10002487) is (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid is CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1.
What is the InChIKey of (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid?
The InChIKey is UCWHHFGTUDDROG-VOXNSMEVSA-N. The full InChI is InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24-/m0/s1.
What are the key properties of (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid?
(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid has a molecular weight of 424.58 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 10002487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).