[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate

C25H34O6 — CID 101386021

IUPAC[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate
SMILESC=C(C)[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@](CCC2(C)OCCO2)(C2(C)OCCO2)C1
InChIInChI=1S/C25H34O6/c1-18(2)20-16-21(31-22(26)19-8-6-5-7-9-19)25(17-20,24(4)29-14-15-30-24)11-10-23(3)27-12-13-28-23/h5-9,20-21H,1,10-17H2,2-4H3/t20-,21-,25-/m1/s1
InChIKeyUVUMEOXCZKZIPB-DNRQZRRGSA-N
MW430.54 g/mol
LogP4.49
Rot. Bonds7

About [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate

[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate (PubChem CID 101386021) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate
PubChem CID101386021
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate
SMILESC=C(C)[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@](CCC2(C)OCCO2)(C2(C)OCCO2)C1
InChIInChI=1S/C25H34O6/c1-18(2)20-16-21(31-22(26)19-8-6-5-7-9-19)25(17-20,24(4)29-14-15-30-24)11-10-23(3)27-12-13-28-23/h5-9,20-21H,1,10-17H2,2-4H3/t20-,21-,25-/m1/s1
InChIKeyUVUMEOXCZKZIPB-DNRQZRRGSA-N
XLogP4.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102203536
[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
CID 102203539
[5-(2-methyl-1,3-dioxolan-2-yl)-2-oxopentyl] benzoate
CID 10827477
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate
CID 11257360
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
CID 1400019
[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate
CID 132934751
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate?
The IUPAC name of [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate (CID 101386021) is [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate is C=C(C)[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@](CCC2(C)OCCO2)(C2(C)OCCO2)C1.
What is the InChIKey of [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate?
The InChIKey is UVUMEOXCZKZIPB-DNRQZRRGSA-N. The full InChI is InChI=1S/C25H34O6/c1-18(2)20-16-21(31-22(26)19-8-6-5-7-9-19)25(17-20,24(4)29-14-15-30-24)11-10-23(3)27-12-13-28-23/h5-9,20-21H,1,10-17H2,2-4H3/t20-,21-,25-/m1/s1.
What are the key properties of [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate?
[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate has a molecular weight of 430.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate is sourced from PubChem (CID 101386021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).