ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate

C11H16O4 — CID 12789039

IUPACethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2OCCC[C@H]12
InChIInChI=1S/C11H16O4/c1-3-13-10(12)9-7(2)15-11-8(9)5-4-6-14-11/h8,11H,3-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyKNTABPYFNXDNFY-KCJUWKMLSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds2

About ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate

ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate (PubChem CID 12789039) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
PubChem CID12789039
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2OCCC[C@H]12
InChIInChI=1S/C11H16O4/c1-3-13-10(12)9-7(2)15-11-8(9)5-4-6-14-11/h8,11H,3-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyKNTABPYFNXDNFY-KCJUWKMLSA-N
XLogP1.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,5R,7aS)-1,5-diacetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162893503
methyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 11159928
methyl (1S,4aS,7aS)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 59131279
methyl (2R,4R)-2-ethoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 11807295
methyl (2R,4S)-2-ethoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506610
tert-butyl 6-cyclohexyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-5-carboxylate
CID 15091168
ethyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 12789038
Ethyl 3-hexyl-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 25100326
Methyl 1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 53984186
methyl (1S, 4aS, 7aS)-1-[1-(ethoxy)ethoxy]-7-(methoxymethyl)-1, 4a, 5, 7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 131718281
methyl (1S, 4aS, 7aR)-1-acetoxy-7-(acetoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 131718290
(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
CID 148550021

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate (CID 12789039) is ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate is CCOC(=O)C1=C(C)O[C@@H]2OCCC[C@H]12.
What is the InChIKey of ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate?
The InChIKey is KNTABPYFNXDNFY-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-13-10(12)9-7(2)15-11-8(9)5-4-6-14-11/h8,11H,3-6H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate?
ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate is sourced from PubChem (CID 12789039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).