[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate

C25H23NO6 — CID 25129145

IUPAC[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H23NO6/c27-24(19-11-10-17-8-4-5-9-18(17)12-19)31-20-14-29-23-21(15-30-22(20)23)32-25(28)26-13-16-6-2-1-3-7-16/h1-12,20-23H,13-15H2,(H,26,28)/t20-,21+,22-,23-/m1/s1
InChIKeyZKKWDQNOQFTGCW-KAOXLYBCSA-N
MW433.46 g/mol
LogP3.46
Rot. Bonds5

About [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate (PubChem CID 25129145) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate
PubChem CID25129145
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H23NO6/c27-24(19-11-10-17-8-4-5-9-18(17)12-19)31-20-14-29-23-21(15-30-22(20)23)32-25(28)26-13-16-6-2-1-3-7-16/h1-12,20-23H,13-15H2,(H,26,28)/t20-,21+,22-,23-/m1/s1
InChIKeyZKKWDQNOQFTGCW-KAOXLYBCSA-N
XLogP3.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate (CID 25129145) is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate is O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate?
The InChIKey is ZKKWDQNOQFTGCW-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H23NO6/c27-24(19-11-10-17-8-4-5-9-18(17)12-19)31-20-14-29-23-21(15-30-22(20)23)32-25(28)26-13-16-6-2-1-3-7-16/h1-12,20-23H,13-15H2,(H,26,28)/t20-,21+,22-,23-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate?
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 25129145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).