2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one

C14H18O5 — CID 12041128

IUPAC2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one
SMILESCCOC1(C2OC(=O)C=C2OC)C[C@@H]2C=CC[C@@H]2O1
InChIInChI=1S/C14H18O5/c1-3-17-14(8-9-5-4-6-10(9)19-14)13-11(16-2)7-12(15)18-13/h4-5,7,9-10,13H,3,6,8H2,1-2H3/t9-,10-,13?,14?/m0/s1
InChIKeyCVHVAQBMMAAWDZ-MBFGLIKCSA-N
MW266.29 g/mol
LogP1.54
Rot. Bonds4

About 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one

2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one (PubChem CID 12041128) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one
PubChem CID12041128
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one
SMILESCCOC1(C2OC(=O)C=C2OC)C[C@@H]2C=CC[C@@H]2O1
InChIInChI=1S/C14H18O5/c1-3-17-14(8-9-5-4-6-10(9)19-14)13-11(16-2)7-12(15)18-13/h4-5,7,9-10,13H,3,6,8H2,1-2H3/t9-,10-,13?,14?/m0/s1
InChIKeyCVHVAQBMMAAWDZ-MBFGLIKCSA-N
XLogP1.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one?
The IUPAC name of 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one (CID 12041128) is 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one.
What is the SMILES notation for 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one?
The canonical SMILES for 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one is CCOC1(C2OC(=O)C=C2OC)C[C@@H]2C=CC[C@@H]2O1.
What is the InChIKey of 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one?
The InChIKey is CVHVAQBMMAAWDZ-MBFGLIKCSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-17-14(8-9-5-4-6-10(9)19-14)13-11(16-2)7-12(15)18-13/h4-5,7,9-10,13H,3,6,8H2,1-2H3/t9-,10-,13?,14?/m0/s1.
What are the key properties of 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one?
2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one has a molecular weight of 266.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-ethoxy-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 12041128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).