[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate

C17H20O6 — CID 102522735

IUPAC[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C(C)=CCOC[C@H]2OC(C)=O)cc1
InChIInChI=1S/C17H20O6/c1-11-8-9-21-10-15(22-12(2)18)16(11)23-17(19)13-4-6-14(20-3)7-5-13/h4-8,15-16H,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyKILLBTGRSYVTIS-CVEARBPZSA-N
MW320.34 g/mol
LogP2.13
Rot. Bonds4

About [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate

[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate (PubChem CID 102522735) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate
PubChem CID102522735
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C(C)=CCOC[C@H]2OC(C)=O)cc1
InChIInChI=1S/C17H20O6/c1-11-8-9-21-10-15(22-12(2)18)16(11)23-17(19)13-4-6-14(20-3)7-5-13/h4-8,15-16H,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyKILLBTGRSYVTIS-CVEARBPZSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.13
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 [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate?
The IUPAC name of [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate (CID 102522735) is [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2C(C)=CCOC[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate?
The InChIKey is KILLBTGRSYVTIS-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20O6/c1-11-8-9-21-10-15(22-12(2)18)16(11)23-17(19)13-4-6-14(20-3)7-5-13/h4-8,15-16H,9-10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate?
[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate has a molecular weight of 320.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 102522735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).