ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate

C14H16O5 — CID 10683013

IUPACethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(OC)=CC=C1[C@H](C)OC2=O
InChIInChI=1S/C14H16O5/c1-4-18-12(15)14-8-7-10(17-3)5-6-11(14)9(2)19-13(14)16/h5-9H,4H2,1-3H3/t9-,14+/m0/s1
InChIKeyAEJGGKRSPRONMU-LKFCYVNXSA-N
MW264.28 g/mol
LogP1.51
Rot. Bonds3

About ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate

ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate (PubChem CID 10683013) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate
PubChem CID10683013
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(OC)=CC=C1[C@H](C)OC2=O
InChIInChI=1S/C14H16O5/c1-4-18-12(15)14-8-7-10(17-3)5-6-11(14)9(2)19-13(14)16/h5-9H,4H2,1-3H3/t9-,14+/m0/s1
InChIKeyAEJGGKRSPRONMU-LKFCYVNXSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate with MolForge

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Related Compounds

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CID 14297379
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CID 15429881
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
CID 139247556
diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
CID 163379847
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate?
The IUPAC name of ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate (CID 10683013) is ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate.
What is the SMILES notation for ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate?
The canonical SMILES for ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate is CCOC(=O)[C@@]12C=CC(OC)=CC=C1[C@H](C)OC2=O.
What is the InChIKey of ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate?
The InChIKey is AEJGGKRSPRONMU-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-18-12(15)14-8-7-10(17-3)5-6-11(14)9(2)19-13(14)16/h5-9H,4H2,1-3H3/t9-,14+/m0/s1.
What are the key properties of ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate?
ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,8aR)-6-methoxy-3-methyl-1-oxo-3H-cyclohepta[c]furan-8a-carboxylate is sourced from PubChem (CID 10683013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).