[(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate

C7H8O5 — CID 162417594

IUPAC[(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate
SMILESO=CO[C@H]1OC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C7H8O5/c8-3-11-7-4-1-6(9)12-5(4)2-10-7/h3-5,7H,1-2H2/t4-,5-,7+/m0/s1
InChIKeyBMOGZZYRFDKIFB-KZLJYQGOSA-N
MW172.14 g/mol
LogP-0.55
Rot. Bonds2

About [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate

[(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate (PubChem CID 162417594) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate
PubChem CID162417594
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name[(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate
SMILESO=CO[C@H]1OC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C7H8O5/c8-3-11-7-4-1-6(9)12-5(4)2-10-7/h3-5,7H,1-2H2/t4-,5-,7+/m0/s1
InChIKeyBMOGZZYRFDKIFB-KZLJYQGOSA-N
XLogP-0.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate with MolForge

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Related Compounds

(3aS,6aR)-Tetrahydro-4-methoxyfuro(3,4-b)furan-2(3H)-one
CID 51358358
(3As,6ar)-tetrahydrofuro[2,3-b]furan-2(3h)-one
CID 11829446
Furo[2,3-b]furan-2(3H)-one, tetrahydro-, cis-
CID 11018883
(3AS,4S,6AR)-4-Methoxytetrahydrofuro(3,4-B)furan-2(3H)-one
CID 11600708
(3S,3aR,6aS)-Hexahydrofuro[2,3-b]furan-3-yl Acetate
CID 10986732
(4S,5S)-5-(Pivaloyloxymethyl)-4-[1,3]dioxolan-2-yldihydrofuran-2-one
CID 11219495
Hexahydrofuro[2,3-b]furan-2-one
CID 10964515
(3aR,6aR)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 11344029
(5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl) acetate
CID 123405200
2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
CID 134859627
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate
CID 134958481
ethyl 2-[(3aR,5S,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 10753813

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate?
The IUPAC name of [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate (CID 162417594) is [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate.
What is the SMILES notation for [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate?
The canonical SMILES for [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate is O=CO[C@H]1OC[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate?
The InChIKey is BMOGZZYRFDKIFB-KZLJYQGOSA-N. The full InChI is InChI=1S/C7H8O5/c8-3-11-7-4-1-6(9)12-5(4)2-10-7/h3-5,7H,1-2H2/t4-,5-,7+/m0/s1.
What are the key properties of [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate?
[(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate has a molecular weight of 172.14 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl] formate is sourced from PubChem (CID 162417594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).