[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate

C20H28O8 — CID 54499802

IUPAC[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate
SMILESC=C[C@@H](OCOCCOC)[C@@H](CC1(CO)OCCO1)OC(=O)c1ccccc1
InChIInChI=1S/C20H28O8/c1-3-17(25-15-24-10-9-23-2)18(13-20(14-21)26-11-12-27-20)28-19(22)16-7-5-4-6-8-16/h3-8,17-18,21H,1,9-15H2,2H3/t17-,18-/m1/s1
InChIKeyYBQARNHNRUMXMV-QZTJIDSGSA-N
MW396.44 g/mol
LogP1.53
Rot. Bonds13

About [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate

[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate (PubChem CID 54499802) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate
PubChem CID54499802
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate
SMILESC=C[C@@H](OCOCCOC)[C@@H](CC1(CO)OCCO1)OC(=O)c1ccccc1
InChIInChI=1S/C20H28O8/c1-3-17(25-15-24-10-9-23-2)18(13-20(14-21)26-11-12-27-20)28-19(22)16-7-5-4-6-8-16/h3-8,17-18,21H,1,9-15H2,2H3/t17-,18-/m1/s1
InChIKeyYBQARNHNRUMXMV-QZTJIDSGSA-N
XLogP1.53
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
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[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
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1-benzoylperoxypropan-2-yl benzoate
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[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
CID 19884220
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935898

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate?
The IUPAC name of [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate (CID 54499802) is [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate is C=C[C@@H](OCOCCOC)[C@@H](CC1(CO)OCCO1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate?
The InChIKey is YBQARNHNRUMXMV-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H28O8/c1-3-17(25-15-24-10-9-23-2)18(13-20(14-21)26-11-12-27-20)28-19(22)16-7-5-4-6-8-16/h3-8,17-18,21H,1,9-15H2,2H3/t17-,18-/m1/s1.
What are the key properties of [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate?
[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate has a molecular weight of 396.44 g/mol, XLogP of 1.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate is sourced from PubChem (CID 54499802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).