[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate

C27H30O6 — CID 14504024

IUPAC[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
SMILESC=CC[C@@H](OC(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](CC=C)OC(=O)c1ccccc1
InChIInChI=1S/C27H30O6/c1-5-13-21(30-25(28)19-15-9-7-10-16-19)23-24(33-27(3,4)32-23)22(14-6-2)31-26(29)20-17-11-8-12-18-20/h5-12,15-18,21-24H,1-2,13-14H2,3-4H3/t21-,22-,23+,24+/m1/s1
InChIKeyINGKRZYNVWFIPD-LWSSLDFYSA-N
MW450.53 g/mol
LogP5.11
Rot. Bonds10

About [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate

[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate (PubChem CID 14504024) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
PubChem CID14504024
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
SMILESC=CC[C@@H](OC(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](CC=C)OC(=O)c1ccccc1
InChIInChI=1S/C27H30O6/c1-5-13-21(30-25(28)19-15-9-7-10-16-19)23-24(33-27(3,4)32-23)22(14-6-2)31-26(29)20-17-11-8-12-18-20/h5-12,15-18,21-24H,1-2,13-14H2,3-4H3/t21-,22-,23+,24+/m1/s1
InChIKeyINGKRZYNVWFIPD-LWSSLDFYSA-N
XLogP5.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate?
The IUPAC name of [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate (CID 14504024) is [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate.
What is the SMILES notation for [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate?
The canonical SMILES for [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate is C=CC[C@@H](OC(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](CC=C)OC(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate?
The InChIKey is INGKRZYNVWFIPD-LWSSLDFYSA-N. The full InChI is InChI=1S/C27H30O6/c1-5-13-21(30-25(28)19-15-9-7-10-16-19)23-24(33-27(3,4)32-23)22(14-6-2)31-26(29)20-17-11-8-12-18-20/h5-12,15-18,21-24H,1-2,13-14H2,3-4H3/t21-,22-,23+,24+/m1/s1.
What are the key properties of [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate?
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate has a molecular weight of 450.53 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate is sourced from PubChem (CID 14504024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).