methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate

C14H20O4 — CID 11021383

IUPACmethyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC=C[C@@H]2O[C@]12CCCCO2
InChIInChI=1S/C14H20O4/c1-16-13(15)12-10-6-2-3-7-11(10)18-14(12)8-4-5-9-17-14/h3,7,10-12H,2,4-6,8-9H2,1H3/t10-,11+,12-,14-/m1/s1
InChIKeyDIWKOJUHDPRTKE-GFQSEFKGSA-N
MW252.31 g/mol
LogP2.04
Rot. Bonds1

About methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate

methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate (PubChem CID 11021383) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
PubChem CID11021383
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC=C[C@@H]2O[C@]12CCCCO2
InChIInChI=1S/C14H20O4/c1-16-13(15)12-10-6-2-3-7-11(10)18-14(12)8-4-5-9-17-14/h3,7,10-12H,2,4-6,8-9H2,1H3/t10-,11+,12-,14-/m1/s1
InChIKeyDIWKOJUHDPRTKE-GFQSEFKGSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11207903
Methyl 11-oxa-10-oxobicyclo[6.3.0]undec-2-ene-9-carboxylate
CID 15442823
methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 56945711
methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
CID 134897786
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134992316
(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54550846
nonyl 2-[(6R)-2-methyl-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 117900600
Methoxymethyl 3-acetyloxy-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propanoate
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Methyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-(oxan-2-yloxy)propanoate
CID 140136397
(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione
CID 10336135
(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
CID 10881382

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate?
The IUPAC name of methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate (CID 11021383) is methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate?
The canonical SMILES for methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate is COC(=O)[C@H]1[C@@H]2CCC=C[C@@H]2O[C@]12CCCCO2.
What is the InChIKey of methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate?
The InChIKey is DIWKOJUHDPRTKE-GFQSEFKGSA-N. The full InChI is InChI=1S/C14H20O4/c1-16-13(15)12-10-6-2-3-7-11(10)18-14(12)8-4-5-9-17-14/h3,7,10-12H,2,4-6,8-9H2,1H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate?
methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate is sourced from PubChem (CID 11021383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).