[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate

C24H26O4 — CID 71813940

IUPAC[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate
SMILESC=C(COC(=O)c1ccccc1)[C@H]1CC[C@H](C)[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C24H26O4/c1-17-13-14-21(18(2)15-27-23(25)19-9-5-3-6-10-19)22(17)16-28-24(26)20-11-7-4-8-12-20/h3-12,17,21-22H,2,13-16H2,1H3/t17-,21+,22+/m0/s1
InChIKeyBDVFCYULAUELPA-MTNREXPMSA-N
MW378.47 g/mol
LogP4.92
Rot. Bonds7

About [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate

[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate (PubChem CID 71813940) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate
PubChem CID71813940
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate
SMILESC=C(COC(=O)c1ccccc1)[C@H]1CC[C@H](C)[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C24H26O4/c1-17-13-14-21(18(2)15-27-23(25)19-9-5-3-6-10-19)22(17)16-28-24(26)20-11-7-4-8-12-20/h3-12,17,21-22H,2,13-16H2,1H3/t17-,21+,22+/m0/s1
InChIKeyBDVFCYULAUELPA-MTNREXPMSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate
CID 101096496
[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate
CID 134953147
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
CID 172688243
CID 172688243

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate?
The IUPAC name of [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate (CID 71813940) is [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate.
What is the SMILES notation for [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate?
The canonical SMILES for [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate is C=C(COC(=O)c1ccccc1)[C@H]1CC[C@H](C)[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate?
The InChIKey is BDVFCYULAUELPA-MTNREXPMSA-N. The full InChI is InChI=1S/C24H26O4/c1-17-13-14-21(18(2)15-27-23(25)19-9-5-3-6-10-19)22(17)16-28-24(26)20-11-7-4-8-12-20/h3-12,17,21-22H,2,13-16H2,1H3/t17-,21+,22+/m0/s1.
What are the key properties of [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate?
[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate is sourced from PubChem (CID 71813940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).