[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate

C23H22O8 — CID 155556922

IUPAC[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)COC(=O)c1ccccc1
InChIInChI=1S/C23H22O8/c1-15(24)30-19-13-12-18(31-22(27)17-10-6-3-7-11-17)20(25)23(19,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3/t18-,19-,20+,23+/m1/s1
InChIKeyWBFAMVDHSGIPNA-UGTOYMOASA-N
MW426.42 g/mol
LogP1.66
Rot. Bonds6

About [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate

[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate (PubChem CID 155556922) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID155556922
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)COC(=O)c1ccccc1
InChIInChI=1S/C23H22O8/c1-15(24)30-19-13-12-18(31-22(27)17-10-6-3-7-11-17)20(25)23(19,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3/t18-,19-,20+,23+/m1/s1
InChIKeyWBFAMVDHSGIPNA-UGTOYMOASA-N
XLogP1.66
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate (CID 155556922) is [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate is CC(=O)O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)COC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is WBFAMVDHSGIPNA-UGTOYMOASA-N. The full InChI is InChI=1S/C23H22O8/c1-15(24)30-19-13-12-18(31-22(27)17-10-6-3-7-11-17)20(25)23(19,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3/t18-,19-,20+,23+/m1/s1.
What are the key properties of [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate?
[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 426.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 155556922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).