[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate

C47H46O11 — CID 100999959

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 100999959) has the molecular formula C47H46O11 and a molecular weight of 786.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 100999959
• Molecular Formula: C47H46O11
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.30
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)/C=C/C1=C(C)CC(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)CC1(C)C
• InChI: InChI=1S/C47H46O11/c1-30-27-36(28-47(3,4)37(30)26-25-31(2)48)54-46-41(58-45(52)35-23-15-8-16-24-35)40(57-44(51)34-21-13-7-14-22-34)39(56-43(50)33-19-11-6-12-20-33)38(55-46)29-53-42(49)32-17-9-5-10-18-32/h5-26,36,38-41,46H,27-29H2,1-4H3/b26-25+/t36?,38-,39-,40+,41-,46+/m1/s1
• InChIKey: MHHRWYNTMZUCKD-RSDBXBMWSA-N
• XLogP: 7.91
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate (CID 100999959) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)/C=C/C1=C(C)CC(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)CC1(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is MHHRWYNTMZUCKD-RSDBXBMWSA-N. The full InChI is InChI=1S/C47H46O11/c1-30-27-36(28-47(3,4)37(30)26-25-31(2)48)54-46-41(58-45(52)35-23-15-8-16-24-35)40(57-44(51)34-21-13-7-14-22-34)39(56-43(50)33-19-11-6-12-20-33)38(55-46)29-53-42(49)32-17-9-5-10-18-32/h5-26,36,38-41,46H,27-29H2,1-4H3/b26-25+/t36?,38-,39-,40+,41-,46+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 786.87 g/mol, XLogP of 7.91, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 100999959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).