ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate

C9H12O5 — CID 162409041

IUPACethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2OCCO[C@@H]2O1
InChIInChI=1S/C9H12O5/c1-2-11-8(10)6-5-7-9(14-6)13-4-3-12-7/h5,7,9H,2-4H2,1H3/t7-,9+/m0/s1
InChIKeyHPGPENCBPPLXHN-IONNQARKSA-N
MW200.19 g/mol
LogP0.21
Rot. Bonds2

About ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate

ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate (PubChem CID 162409041) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate
PubChem CID162409041
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2OCCO[C@@H]2O1
InChIInChI=1S/C9H12O5/c1-2-11-8(10)6-5-7-9(14-6)13-4-3-12-7/h5,7,9H,2-4H2,1H3/t7-,9+/m0/s1
InChIKeyHPGPENCBPPLXHN-IONNQARKSA-N
XLogP0.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate with MolForge

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Related Compounds

Qlgkdnakgubftf-uhfffaoysa-
CID 13153938
(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate
CID 12927645
ethyl (2R,3S,4S)-3-acetyloxy-2,4-diethoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 10662098
methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 10821882
ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate
CID 13153939
Methyl 2,2,3,4-tetramethoxy-3,4-dihydropyran-6-carboxylate
CID 14092370
Methyl 2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 85279964
ethyl (2R,4R)-2,4-diethoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 101018353
4,5-Diacetoxy-4,5-dihydrofurfural
CID 129783936
[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate
CID 134833733
methyl (3aS,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 134858037
1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone
CID 135045935

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate?
The IUPAC name of ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate (CID 162409041) is ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate?
The canonical SMILES for ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate is CCOC(=O)C1=C[C@@H]2OCCO[C@@H]2O1.
What is the InChIKey of ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate?
The InChIKey is HPGPENCBPPLXHN-IONNQARKSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-11-8(10)6-5-7-9(14-6)13-4-3-12-7/h5,7,9H,2-4H2,1H3/t7-,9+/m0/s1.
What are the key properties of ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate?
ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate has a molecular weight of 200.19 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7aS)-2,3,4a,7a-tetrahydrofuro[2,3-b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 162409041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).