[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C26H36O4 — CID 10862538

IUPAC[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)[C@H](C[C@@H](OC(=O)C1C[C@H]2C=C[C@@H]1C2)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C26H36O4/c1-25(2,3)21(29-23(27)18-10-8-7-9-11-18)16-22(26(4,5)6)30-24(28)20-15-17-12-13-19(20)14-17/h7-13,17,19-22H,14-16H2,1-6H3/t17-,19+,20?,21-,22+/m0/s1
InChIKeyJBZJQHSRPKCYDO-PAMCTJKJSA-N
MW412.57 g/mol
LogP5.82
Rot. Bonds6

About [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10862538) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10862538
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)[C@H](C[C@@H](OC(=O)C1C[C@H]2C=C[C@@H]1C2)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C26H36O4/c1-25(2,3)21(29-23(27)18-10-8-7-9-11-18)16-22(26(4,5)6)30-24(28)20-15-17-12-13-19(20)14-17/h7-13,17,19-22H,14-16H2,1-6H3/t17-,19+,20?,21-,22+/m0/s1
InChIKeyJBZJQHSRPKCYDO-PAMCTJKJSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate
CID 59886659
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22250739
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4016621
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012026
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98282761
[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59385655

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10862538) is [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)[C@H](C[C@@H](OC(=O)C1C[C@H]2C=C[C@@H]1C2)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JBZJQHSRPKCYDO-PAMCTJKJSA-N. The full InChI is InChI=1S/C26H36O4/c1-25(2,3)21(29-23(27)18-10-8-7-9-11-18)16-22(26(4,5)6)30-24(28)20-15-17-12-13-19(20)14-17/h7-13,17,19-22H,14-16H2,1-6H3/t17-,19+,20?,21-,22+/m0/s1.
What are the key properties of [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10862538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).