methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate

C14H20O5 — CID 10912517

IUPACmethyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)O[C@@]2(C)C[C@H]3[C@@H](C[C@@H]12)C3(C)C
InChIInChI=1S/C14H20O5/c1-12(2)7-5-9-13(3,6-8(7)12)19-11(16)14(9,17)10(15)18-4/h7-9,17H,5-6H2,1-4H3/t7-,8+,9-,13+,14+/m1/s1
InChIKeyCNSJNGPJVWQLNK-FJZDIADXSA-N
MW268.31 g/mol
LogP0.89
Rot. Bonds1

About methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate

methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate (PubChem CID 10912517) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
PubChem CID10912517
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)O[C@@]2(C)C[C@H]3[C@@H](C[C@@H]12)C3(C)C
InChIInChI=1S/C14H20O5/c1-12(2)7-5-9-13(3,6-8(7)12)19-11(16)14(9,17)10(15)18-4/h7-9,17H,5-6H2,1-4H3/t7-,8+,9-,13+,14+/m1/s1
InChIKeyCNSJNGPJVWQLNK-FJZDIADXSA-N
XLogP0.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate with MolForge

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Related Compounds

dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate
CID 101057759
methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate
CID 25216298
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
dimethyl (1S,2S,3S,4S,7S,8S,10S,11S)-1,4-dichloro-14,14,15,15-tetramethoxy-5,13-dioxo-6,12-dioxapentacyclo[9.2.1.14,7.02,10.03,8]pentadecane-7,11-dicarboxylate
CID 11663837
methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
CID 170990604

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate?
The IUPAC name of methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate (CID 10912517) is methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate is COC(=O)[C@]1(O)C(=O)O[C@@]2(C)C[C@H]3[C@@H](C[C@@H]12)C3(C)C.
What is the InChIKey of methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate?
The InChIKey is CNSJNGPJVWQLNK-FJZDIADXSA-N. The full InChI is InChI=1S/C14H20O5/c1-12(2)7-5-9-13(3,6-8(7)12)19-11(16)14(9,17)10(15)18-4/h7-9,17H,5-6H2,1-4H3/t7-,8+,9-,13+,14+/m1/s1.
What are the key properties of methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate?
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate is sourced from PubChem (CID 10912517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).