[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate

C17H22O5 — CID 163035026

IUPAC[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
SMILESC=C1C(=O)OC[C@H]1[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O
InChIInChI=1S/C17H22O5/c1-10(2)6-14(19)7-11(3)8-16(22-13(5)18)15-9-21-17(20)12(15)4/h6,8,15-16H,4,7,9H2,1-3,5H3/t15-,16+/m1/s1
InChIKeyPESOQZBIMLBDHX-CVEARBPZSA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds6

About [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate

[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate (PubChem CID 163035026) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
PubChem CID163035026
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
SMILESC=C1C(=O)OC[C@H]1[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O
InChIInChI=1S/C17H22O5/c1-10(2)6-14(19)7-11(3)8-16(22-13(5)18)15-9-21-17(20)12(15)4/h6,8,15-16H,4,7,9H2,1-3,5H3/t15-,16+/m1/s1
InChIKeyPESOQZBIMLBDHX-CVEARBPZSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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[(1S)-3-methylidene-1-[(2S,3S)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopentyl] (Z)-2-methylbut-2-enoate
CID 137635599
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
16-Oxosarcoglaucol Acetate
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Acetyl Neobritannilactone B
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(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724

Frequently Asked Questions

What is the IUPAC name of [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate?
The IUPAC name of [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate (CID 163035026) is [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate.
What is the SMILES notation for [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate?
The canonical SMILES for [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate is C=C1C(=O)OC[C@H]1[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O.
What is the InChIKey of [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate?
The InChIKey is PESOQZBIMLBDHX-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22O5/c1-10(2)6-14(19)7-11(3)8-16(22-13(5)18)15-9-21-17(20)12(15)4/h6,8,15-16H,4,7,9H2,1-3,5H3/t15-,16+/m1/s1.
What are the key properties of [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate?
[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate is sourced from PubChem (CID 163035026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).