ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate

C14H22O4 — CID 10890456

IUPACethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@@H]1CO[C@@H]2OCCC[C@H]12)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-16-13(15)10(2)6-7-11-9-18-14-12(11)5-4-8-17-14/h11-12,14H,2-9H2,1H3/t11-,12-,14+/m1/s1
InChIKeyVGYFFGAZXBORTE-BZPMIXESSA-N
MW254.33 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate

ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate (PubChem CID 10890456) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate
PubChem CID10890456
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@@H]1CO[C@@H]2OCCC[C@H]12)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-16-13(15)10(2)6-7-11-9-18-14-12(11)5-4-8-17-14/h11-12,14H,2-9H2,1H3/t11-,12-,14+/m1/s1
InChIKeyVGYFFGAZXBORTE-BZPMIXESSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate with MolForge

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Related Compounds

ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
CID 11129378
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
CID 10633919
ethyl 2-methylidene-4-[(3R,5S)-5-propoxyoxolan-3-yl]butanoate
CID 10634833
(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
CID 11063696
Methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652223
Methyl 3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 21184236
methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 57130574
Methyl 2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 58668019
methyl (1S,4R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 59131269
methyl (1R,3S,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 70130651
methyl (1R,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 70297850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate (CID 10890456) is ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate is C=C(CC[C@@H]1CO[C@@H]2OCCC[C@H]12)C(=O)OCC.
What is the InChIKey of ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate?
The InChIKey is VGYFFGAZXBORTE-BZPMIXESSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-16-13(15)10(2)6-7-11-9-18-14-12(11)5-4-8-17-14/h11-12,14H,2-9H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate?
ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate is sourced from PubChem (CID 10890456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).