methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C16H24O4 — CID 101369022

IUPACmethyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESC=C/C(C)=C/C[C@@H]1[C@@H](CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C16H24O4/c1-4-12(2)5-6-14-13(11-15(17)18-3)7-8-16(14)19-9-10-20-16/h4-5,13-14H,1,6-11H2,2-3H3/b12-5+/t13-,14-/m1/s1
InChIKeyMFKGLKNIBXYVFR-KDHQJITESA-N
MW280.36 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 101369022) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID101369022
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESC=C/C(C)=C/C[C@@H]1[C@@H](CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C16H24O4/c1-4-12(2)5-6-14-13(11-15(17)18-3)7-8-16(14)19-9-10-20-16/h4-5,13-14H,1,6-11H2,2-3H3/b12-5+/t13-,14-/m1/s1
InChIKeyMFKGLKNIBXYVFR-KDHQJITESA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate with MolForge

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Related Compounds

methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
CID 11322661
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369023
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
methyl 2-[(8R,9R)-9-[(E)-3-cyanoprop-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 176431098
methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101133852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 101369022) is methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is C=C/C(C)=C/C[C@@H]1[C@@H](CC(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is MFKGLKNIBXYVFR-KDHQJITESA-N. The full InChI is InChI=1S/C16H24O4/c1-4-12(2)5-6-14-13(11-15(17)18-3)7-8-16(14)19-9-10-20-16/h4-5,13-14H,1,6-11H2,2-3H3/b12-5+/t13-,14-/m1/s1.
What are the key properties of methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 280.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 101369022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).