[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate

C25H28O5 — CID 134953147

IUPAC[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate
SMILESC=CC[C@H]1CC[C@@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C25H28O5/c1-2-9-18-14-15-21(16-29-24(27)19-10-5-3-6-11-19)22(23(18)26)17-30-25(28)20-12-7-4-8-13-20/h2-8,10-13,18,21-23,26H,1,9,14-17H2/t18-,21-,22+,23-/m0/s1
InChIKeyVATAPIXLGJCBHD-IITNATTFSA-N
MW408.49 g/mol
LogP4.28
Rot. Bonds8

About [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate

[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate (PubChem CID 134953147) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate
PubChem CID134953147
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate
SMILESC=CC[C@H]1CC[C@@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C25H28O5/c1-2-9-18-14-15-21(16-29-24(27)19-10-5-3-6-11-19)22(23(18)26)17-30-25(28)20-12-7-4-8-13-20/h2-8,10-13,18,21-23,26H,1,9,14-17H2/t18-,21-,22+,23-/m0/s1
InChIKeyVATAPIXLGJCBHD-IITNATTFSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
CID 11049571
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
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[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
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CID 140504984
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
(3-amino-4-oxoazetidin-2-yl)methyl benzoate
CID 14230642
formic acid;prop-2-enyl benzoate
CID 174813743
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate
CID 71813940
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate?
The IUPAC name of [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate (CID 134953147) is [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate.
What is the SMILES notation for [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate?
The canonical SMILES for [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate is C=CC[C@H]1CC[C@@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate?
The InChIKey is VATAPIXLGJCBHD-IITNATTFSA-N. The full InChI is InChI=1S/C25H28O5/c1-2-9-18-14-15-21(16-29-24(27)19-10-5-3-6-11-19)22(23(18)26)17-30-25(28)20-12-7-4-8-13-20/h2-8,10-13,18,21-23,26H,1,9,14-17H2/t18-,21-,22+,23-/m0/s1.
What are the key properties of [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate?
[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate has a molecular weight of 408.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate is sourced from PubChem (CID 134953147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).