[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate

C15H16O6 — CID 70020199

IUPAC[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
SMILESCOC(=O)C1=C[C@@H](O)[C@H](O)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C15H16O6/c1-20-14(18)10-7-11(16)13(17)12(8-10)21-15(19)9-5-3-2-4-6-9/h2-7,11-13,16-17H,8H2,1H3/t11-,12-,13+/m1/s1
InChIKeyYUAUFJRVXMOIGA-UPJWGTAASA-N
MW292.29 g/mol
LogP0.44
Rot. Bonds3

About [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate

[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate (PubChem CID 70020199) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
PubChem CID70020199
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
SMILESCOC(=O)C1=C[C@@H](O)[C@H](O)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C15H16O6/c1-20-14(18)10-7-11(16)13(17)12(8-10)21-15(19)9-5-3-2-4-6-9/h2-7,11-13,16-17H,8H2,1H3/t11-,12-,13+/m1/s1
InChIKeyYUAUFJRVXMOIGA-UPJWGTAASA-N
XLogP0.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate with MolForge

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Related Compounds

methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
CID 76554597
methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 23379220
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate (CID 70020199) is [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate is COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate?
The InChIKey is YUAUFJRVXMOIGA-UPJWGTAASA-N. The full InChI is InChI=1S/C15H16O6/c1-20-14(18)10-7-11(16)13(17)12(8-10)21-15(19)9-5-3-2-4-6-9/h2-7,11-13,16-17H,8H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate?
[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate has a molecular weight of 292.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 70020199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).