(2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid

C16H24O6 — CID 46939507

IUPAC(2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@H]1CC[C@@](C)(C/C=C/C2(C)CCC(=O)O2)OO1
InChIInChI=1S/C16H24O6/c1-11(14(18)19)12-5-9-16(3,22-21-12)8-4-7-15(2)10-6-13(17)20-15/h4,7,11-12H,5-6,8-10H2,1-3H3,(H,18,19)/b7-4+/t11-,12-,15?,16-/m1/s1
InChIKeyHAZACBAWFGKIBT-AGIJGJRVSA-N
MW312.36 g/mol
LogP2.62
Rot. Bonds5

About (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid

(2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid (PubChem CID 46939507) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid
PubChem CID46939507
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@H]1CC[C@@](C)(C/C=C/C2(C)CCC(=O)O2)OO1
InChIInChI=1S/C16H24O6/c1-11(14(18)19)12-5-9-16(3,22-21-12)8-4-7-15(2)10-6-13(17)20-15/h4,7,11-12H,5-6,8-10H2,1-3H3,(H,18,19)/b7-4+/t11-,12-,15?,16-/m1/s1
InChIKeyHAZACBAWFGKIBT-AGIJGJRVSA-N
XLogP2.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.62
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 (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid (CID 46939507) is (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid is C[C@@H](C(=O)O)[C@H]1CC[C@@](C)(C/C=C/C2(C)CCC(=O)O2)OO1.
What is the InChIKey of (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid?
The InChIKey is HAZACBAWFGKIBT-AGIJGJRVSA-N. The full InChI is InChI=1S/C16H24O6/c1-11(14(18)19)12-5-9-16(3,22-21-12)8-4-7-15(2)10-6-13(17)20-15/h4,7,11-12H,5-6,8-10H2,1-3H3,(H,18,19)/b7-4+/t11-,12-,15?,16-/m1/s1.
What are the key properties of (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid?
(2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid has a molecular weight of 312.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,6S)-6-methyl-6-[(E)-3-(2-methyl-5-oxooxolan-2-yl)prop-2-enyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 46939507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).