ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate

C18H30O4 — CID 11266900

IUPACethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
SMILESCCOC(=O)/C1=C2/OC[C@H](OC)[C@H]2CCCCCCCCC1
InChIInChI=1S/C18H30O4/c1-3-21-18(19)15-12-10-8-6-4-5-7-9-11-14-16(20-2)13-22-17(14)15/h14,16H,3-13H2,1-2H3/b17-15+/t14-,16+/m1/s1
InChIKeyHJJREVOKQBKMEX-CTLGNIDLSA-N
MW310.43 g/mol
LogP3.99
Rot. Bonds3

About ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate

ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate (PubChem CID 11266900) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
PubChem CID11266900
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
SMILESCCOC(=O)/C1=C2/OC[C@H](OC)[C@H]2CCCCCCCCC1
InChIInChI=1S/C18H30O4/c1-3-21-18(19)15-12-10-8-6-4-5-7-9-11-14-16(20-2)13-22-17(14)15/h14,16H,3-13H2,1-2H3/b17-15+/t14-,16+/m1/s1
InChIKeyHJJREVOKQBKMEX-CTLGNIDLSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate with MolForge

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Related Compounds

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Diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
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methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
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ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
The IUPAC name of ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate (CID 11266900) is ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate.
What is the SMILES notation for ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
The canonical SMILES for ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate is CCOC(=O)/C1=C2/OC[C@H](OC)[C@H]2CCCCCCCCC1.
What is the InChIKey of ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
The InChIKey is HJJREVOKQBKMEX-CTLGNIDLSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-21-18(19)15-12-10-8-6-4-5-7-9-11-14-16(20-2)13-22-17(14)15/h14,16H,3-13H2,1-2H3/b17-15+/t14-,16+/m1/s1.
What are the key properties of ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate is sourced from PubChem (CID 11266900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).