ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate

C9H14O4 — CID 56851489

IUPACethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-2-11-8(10)7-5-6-3-4-12-9(6)13-7/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m0/s1
InChIKeyOKPQBXNTSGGFKS-LKEWCRSYSA-N
MW186.21 g/mol
LogP0.70
Rot. Bonds2

About ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate

ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate (PubChem CID 56851489) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate
PubChem CID56851489
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-2-11-8(10)7-5-6-3-4-12-9(6)13-7/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m0/s1
InChIKeyOKPQBXNTSGGFKS-LKEWCRSYSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate with MolForge

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Related Compounds

(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid
CID 101378285
1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-alpha-D-allofuranose
CID 22806636
ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate
CID 56849939
(2R,3R,3aR,6aR)-2,3-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10964748
ethyl (3aR,5R,6aS)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate
CID 101554965
diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate
CID 56849940
ethyl (3aS,5S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate
CID 101554964
methyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 10064335
ethyl 2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 22806637
ethyl 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 22806641
ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 22806642
ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate
CID 59638507

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate?
The IUPAC name of ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate (CID 56851489) is ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate.
What is the SMILES notation for ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate?
The canonical SMILES for ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate is CCOC(=O)[C@H]1C[C@@H]2CCO[C@@H]2O1.
What is the InChIKey of ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate?
The InChIKey is OKPQBXNTSGGFKS-LKEWCRSYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-11-8(10)7-5-6-3-4-12-9(6)13-7/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m0/s1.
What are the key properties of ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate?
ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate is sourced from PubChem (CID 56851489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).