[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate

C20H18O4 — CID 10990891

IUPAC[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
SMILESO=C(O[C@@H]1C=C[C@H](OC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H18O4/c21-19(15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(22)16-9-5-2-6-10-16/h1-11,13,17-18H,12,14H2/t17-,18+
InChIKeyNNLZSROCINYYQB-HDICACEKSA-N
MW322.36 g/mol
LogP3.79
Rot. Bonds4

About [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate

[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate (PubChem CID 10990891) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
PubChem CID10990891
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
SMILESO=C(O[C@@H]1C=C[C@H](OC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H18O4/c21-19(15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(22)16-9-5-2-6-10-16/h1-11,13,17-18H,12,14H2/t17-,18+
InChIKeyNNLZSROCINYYQB-HDICACEKSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.79
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

(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
CID 101214197
[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
CID 101214199
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(4-methoxycyclohexyl) benzoate
CID 101493670
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate (CID 10990891) is [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate is O=C(O[C@@H]1C=C[C@H](OC(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate?
The InChIKey is NNLZSROCINYYQB-HDICACEKSA-N. The full InChI is InChI=1S/C20H18O4/c21-19(15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(22)16-9-5-2-6-10-16/h1-11,13,17-18H,12,14H2/t17-,18+.
What are the key properties of [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate?
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate has a molecular weight of 322.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 10990891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).