methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate

C16H26O4 — CID 10989690

IUPACmethyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
SMILESC=C[C@@]1(C)CCCC2(OCCO2)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C16H26O4/c1-5-14(2)8-6-9-16(19-11-12-20-16)15(14,3)10-7-13(17)18-4/h5H,1,6-12H2,2-4H3/t14-,15-/m0/s1
InChIKeyKTQMMTSKIHNUSN-GJZGRUSLSA-N
MW282.38 g/mol
LogP3.07
Rot. Bonds4

About methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate

methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate (PubChem CID 10989690) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
PubChem CID10989690
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
SMILESC=C[C@@]1(C)CCCC2(OCCO2)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C16H26O4/c1-5-14(2)8-6-9-16(19-11-12-20-16)15(14,3)10-7-13(17)18-4/h5H,1,6-12H2,2-4H3/t14-,15-/m0/s1
InChIKeyKTQMMTSKIHNUSN-GJZGRUSLSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate with MolForge

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Related Compounds

methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178105451
methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
CID 175254872
methyl 3-[1-(1-aminocyclopropyl)cyclobutyl]propanoate
CID 166774672
methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
CID 71398473
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate
CID 123836616
methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate
CID 135018994
methyl 8-hydroxy-8-(3-methoxy-3-oxopropyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 567347
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
methyl 3-[(3S)-3-hydroxy-2-oxooxolan-3-yl]propanoate
CID 15449666
methyl 4-[2-(1-methylcyclopentyl)ethylamino]-4-oxobutanoate
CID 23384179

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate?
The IUPAC name of methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate (CID 10989690) is methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate?
The canonical SMILES for methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate is C=C[C@@]1(C)CCCC2(OCCO2)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate?
The InChIKey is KTQMMTSKIHNUSN-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-14(2)8-6-9-16(19-11-12-20-16)15(14,3)10-7-13(17)18-4/h5H,1,6-12H2,2-4H3/t14-,15-/m0/s1.
What are the key properties of methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate?
methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate has a molecular weight of 282.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate is sourced from PubChem (CID 10989690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).