[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate

C22H23NO6 — CID 75116761

IUPAC[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1COC2C(OC(=O)NCc3ccccc3)COC12
InChIInChI=1S/C22H23NO6/c1-14-7-5-6-10-16(14)21(24)28-17-12-26-20-18(13-27-19(17)20)29-22(25)23-11-15-8-3-2-4-9-15/h2-10,17-20H,11-13H2,1H3,(H,23,25)
InChIKeyXMIPVPSZMVVUST-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.61
Rot. Bonds5

About [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate

[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate (PubChem CID 75116761) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
PubChem CID75116761
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1COC2C(OC(=O)NCc3ccccc3)COC12
InChIInChI=1S/C22H23NO6/c1-14-7-5-6-10-16(14)21(24)28-17-12-26-20-18(13-27-19(17)20)29-22(25)23-11-15-8-3-2-4-9-15/h2-10,17-20H,11-13H2,1H3,(H,23,25)
InChIKeyXMIPVPSZMVVUST-UHFFFAOYSA-N
XLogP2.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate with MolForge

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Related Compounds

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-aminobenzoate
CID 45487248
[(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
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
CID 25129488
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate
CID 46232765
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883344
[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 162809089
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 162803732
[(3S,3aS,6S,6aS)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 163124923
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580

Frequently Asked Questions

What is the IUPAC name of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
The IUPAC name of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate (CID 75116761) is [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate.
What is the SMILES notation for [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
The canonical SMILES for [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)OC1COC2C(OC(=O)NCc3ccccc3)COC12.
What is the InChIKey of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
The InChIKey is XMIPVPSZMVVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14-7-5-6-10-16(14)21(24)28-17-12-26-20-18(13-27-19(17)20)29-22(25)23-11-15-8-3-2-4-9-15/h2-10,17-20H,11-13H2,1H3,(H,23,25).
What are the key properties of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate has a molecular weight of 397.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate is sourced from PubChem (CID 75116761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).