[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate

C28H35NO7 — CID 25129488

IUPAC[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H35NO7/c1-2-3-4-5-9-16-32-22-14-12-21(13-15-22)27(30)35-23-18-33-26-24(19-34-25(23)26)36-28(31)29-17-20-10-7-6-8-11-20/h6-8,10-15,23-26H,2-5,9,16-19H2,1H3,(H,29,31)/t23-,24+,25-,26-/m1/s1
InChIKeyQVNKDHKRDNWWJM-XDZVQPMWSA-N
MW497.59 g/mol
LogP4.65
Rot. Bonds12

About [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate (PubChem CID 25129488) has the molecular formula C28H35NO7 and a molecular weight of 497.59 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] 4-heptoxybenzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
PubChem CID25129488
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H35NO7/c1-2-3-4-5-9-16-32-22-14-12-21(13-15-22)27(30)35-23-18-33-26-24(19-34-25(23)26)36-28(31)29-17-20-10-7-6-8-11-20/h6-8,10-15,23-26H,2-5,9,16-19H2,1H3,(H,29,31)/t23-,24+,25-,26-/m1/s1
InChIKeyQVNKDHKRDNWWJM-XDZVQPMWSA-N
XLogP4.65
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate with MolForge

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Related Compounds

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 75116761
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-aminobenzoate
CID 45487248
[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate
CID 102353302
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 135244375
[(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
[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate
CID 46232765
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061

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] 4-heptoxybenzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate (CID 25129488) is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate.
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] 4-heptoxybenzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate?
The InChIKey is QVNKDHKRDNWWJM-XDZVQPMWSA-N. The full InChI is InChI=1S/C28H35NO7/c1-2-3-4-5-9-16-32-22-14-12-21(13-15-22)27(30)35-23-18-33-26-24(19-34-25(23)26)36-28(31)29-17-20-10-7-6-8-11-20/h6-8,10-15,23-26H,2-5,9,16-19H2,1H3,(H,29,31)/t23-,24+,25-,26-/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] 4-heptoxybenzoate?
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate has a molecular weight of 497.59 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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] 4-heptoxybenzoate is sourced from PubChem (CID 25129488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).