methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate

C25H34O6 — CID 101107734

IUPACmethyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate
SMILESC=CC(C)(C)O[C@H]1COc2ccc(/C=C/C(OC)=C(/C)CC(=O)OC)cc2OC1(C)C
InChIInChI=1S/C25H34O6/c1-9-24(3,4)31-22-16-29-20-13-11-18(15-21(20)30-25(22,5)6)10-12-19(27-7)17(2)14-23(26)28-8/h9-13,15,22H,1,14,16H2,2-8H3/b12-10+,19-17+/t22-/m0/s1
InChIKeyCWQAUWCFBJCXKO-VMEFHARESA-N
MW430.54 g/mol
LogP5.08
Rot. Bonds8

About methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate

methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate (PubChem CID 101107734) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate
PubChem CID101107734
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Namemethyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate
SMILESC=CC(C)(C)O[C@H]1COc2ccc(/C=C/C(OC)=C(/C)CC(=O)OC)cc2OC1(C)C
InChIInChI=1S/C25H34O6/c1-9-24(3,4)31-22-16-29-20-13-11-18(15-21(20)30-25(22,5)6)10-12-19(27-7)17(2)14-23(26)28-8/h9-13,15,22H,1,14,16H2,2-8H3/b12-10+,19-17+/t22-/m0/s1
InChIKeyCWQAUWCFBJCXKO-VMEFHARESA-N
XLogP5.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate (CID 101107734) is methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate is C=CC(C)(C)O[C@H]1COc2ccc(/C=C/C(OC)=C(/C)CC(=O)OC)cc2OC1(C)C.
What is the InChIKey of methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate?
The InChIKey is CWQAUWCFBJCXKO-VMEFHARESA-N. The full InChI is InChI=1S/C25H34O6/c1-9-24(3,4)31-22-16-29-20-13-11-18(15-21(20)30-25(22,5)6)10-12-19(27-7)17(2)14-23(26)28-8/h9-13,15,22H,1,14,16H2,2-8H3/b12-10+,19-17+/t22-/m0/s1.
What are the key properties of methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate?
methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate has a molecular weight of 430.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 101107734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).