[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate

C14H14O5 — CID 15667489

IUPAC[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@H](CO[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H14O5/c15-13-6-10-11(17-8-12(10)19-13)7-18-14(16)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12+/m1/s1
InChIKeyNIRQJZCDIDRTLO-UTUOFQBUSA-N
MW262.26 g/mol
LogP1.17
Rot. Bonds3

About [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate

[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate (PubChem CID 15667489) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate
PubChem CID15667489
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@H](CO[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H14O5/c15-13-6-10-11(17-8-12(10)19-13)7-18-14(16)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12+/m1/s1
InChIKeyNIRQJZCDIDRTLO-UTUOFQBUSA-N
XLogP1.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate with MolForge

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Related Compounds

[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate
CID 51051387
[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
CID 10406643
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
CID 10425947
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655960
[(2R,3R,4R)-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102121862
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate?
The IUPAC name of [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate (CID 15667489) is [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate?
The canonical SMILES for [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate is O=C1C[C@H]2[C@H](CO[C@@H]2COC(=O)c2ccccc2)O1.
What is the InChIKey of [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate?
The InChIKey is NIRQJZCDIDRTLO-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H14O5/c15-13-6-10-11(17-8-12(10)19-13)7-18-14(16)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12+/m1/s1.
What are the key properties of [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate?
[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate has a molecular weight of 262.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate is sourced from PubChem (CID 15667489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).