[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate

C21H32O5 — CID 163035402

IUPAC[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1OC(=O)C(CCC=C(C)C)=CC[C@@]1(C)O
InChIInChI=1S/C21H32O5/c1-15(2)7-6-8-18-11-13-21(5,24)19(26-20(18)23)10-9-16(3)12-14-25-17(4)22/h7,11-12,19,24H,6,8-10,13-14H2,1-5H3/b16-12+/t19-,21+/m0/s1
InChIKeyCZYBEMYHXJMNRC-ZHJOWBGWSA-N
MW364.48 g/mol
LogP4.02
Rot. Bonds8

About [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate (PubChem CID 163035402) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID163035402
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1OC(=O)C(CCC=C(C)C)=CC[C@@]1(C)O
InChIInChI=1S/C21H32O5/c1-15(2)7-6-8-18-11-13-21(5,24)19(26-20(18)23)10-9-16(3)12-14-25-17(4)22/h7,11-12,19,24H,6,8-10,13-14H2,1-5H3/b16-12+/t19-,21+/m0/s1
InChIKeyCZYBEMYHXJMNRC-ZHJOWBGWSA-N
XLogP4.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Vibsanol B
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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate (CID 163035402) is [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H]1OC(=O)C(CCC=C(C)C)=CC[C@@]1(C)O.
What is the InChIKey of [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is CZYBEMYHXJMNRC-ZHJOWBGWSA-N. The full InChI is InChI=1S/C21H32O5/c1-15(2)7-6-8-18-11-13-21(5,24)19(26-20(18)23)10-9-16(3)12-14-25-17(4)22/h7,11-12,19,24H,6,8-10,13-14H2,1-5H3/b16-12+/t19-,21+/m0/s1.
What are the key properties of [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 364.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 163035402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).