methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate

C15H22O6 — CID 135047804

IUPACmethyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate
SMILESCOC(=O)/C(CC1=C(C)CC2(CC1)OCCO2)=C(\O)OC
InChIInChI=1S/C15H22O6/c1-10-9-15(20-6-7-21-15)5-4-11(10)8-12(13(16)18-2)14(17)19-3/h16H,4-9H2,1-3H3/b13-12+
InChIKeyJACHJRITTHRMFF-OUKQBFOZSA-N
MW298.33 g/mol
LogP2.21
Rot. Bonds4

About methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate

methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate (PubChem CID 135047804) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate
PubChem CID135047804
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Namemethyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate
SMILESCOC(=O)/C(CC1=C(C)CC2(CC1)OCCO2)=C(\O)OC
InChIInChI=1S/C15H22O6/c1-10-9-15(20-6-7-21-15)5-4-11(10)8-12(13(16)18-2)14(17)19-3/h16H,4-9H2,1-3H3/b13-12+
InChIKeyJACHJRITTHRMFF-OUKQBFOZSA-N
XLogP2.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 121002759
methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 87302879
methyl 8-alumanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 154548849
7-methyl-1,4-dioxaspiro[4.5]dec-7-ene-8-carbonyl azide
CID 10966122
8-ethenyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 10261708
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325
methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
CID 11131090
7-[(4-methoxyphenyl)methoxymethyl]-8-methyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 578162
methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 20747812
methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
CID 178102236
ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate
CID 147643757

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate (CID 135047804) is methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate is COC(=O)/C(CC1=C(C)CC2(CC1)OCCO2)=C(\O)OC.
What is the InChIKey of methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate?
The InChIKey is JACHJRITTHRMFF-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H22O6/c1-10-9-15(20-6-7-21-15)5-4-11(10)8-12(13(16)18-2)14(17)19-3/h16H,4-9H2,1-3H3/b13-12+.
What are the key properties of methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate?
methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate has a molecular weight of 298.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-3-methoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]prop-2-enoate is sourced from PubChem (CID 135047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).