[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate

C16H14O8 — CID 11872133

IUPAC[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
SMILESO=C(O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2OC(=O)c1ccco1)c1ccco1
InChIInChI=1S/C16H14O8/c17-15(9-3-1-5-19-9)23-11-7-21-14-12(8-22-13(11)14)24-16(18)10-4-2-6-20-10/h1-6,11-14H,7-8H2/t11-,12-,13-,14+/m0/s1
InChIKeyBAJKIUQBKWDDJS-XDQVBPFNSA-N
MW334.28 g/mol
LogP1.42
Rot. Bonds4

About [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate

[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate (PubChem CID 11872133) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
PubChem CID11872133
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
SMILESO=C(O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2OC(=O)c1ccco1)c1ccco1
InChIInChI=1S/C16H14O8/c17-15(9-3-1-5-19-9)23-11-7-21-14-12(8-22-13(11)14)24-16(18)10-4-2-6-20-10/h1-6,11-14H,7-8H2/t11-,12-,13-,14+/m0/s1
InChIKeyBAJKIUQBKWDDJS-XDQVBPFNSA-N
XLogP1.42
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(3S,3aS,6R,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 7075036
[16-(furan-2-carbonyloxy)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] furan-2-carboxylate
CID 170936704
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
cyclopentyl furan-2-carboxylate
CID 565207
1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
CID 3900634
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
[(3S,3aR,6R,6aS)-3-(furan-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884020
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
bromomethyl furan-2-carboxylate
CID 54363056

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate?
The IUPAC name of [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate (CID 11872133) is [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate.
What is the SMILES notation for [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate?
The canonical SMILES for [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate is O=C(O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2OC(=O)c1ccco1)c1ccco1.
What is the InChIKey of [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate?
The InChIKey is BAJKIUQBKWDDJS-XDQVBPFNSA-N. The full InChI is InChI=1S/C16H14O8/c17-15(9-3-1-5-19-9)23-11-7-21-14-12(8-22-13(11)14)24-16(18)10-4-2-6-20-10/h1-6,11-14H,7-8H2/t11-,12-,13-,14+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate?
[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate is sourced from PubChem (CID 11872133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).