[(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate

C27H28ClN3O14 — CID 59178159

IUPAC[(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate
SMILESCc1ncc2c(c1OC(=O)O[C@@H]1CO[C@H]3[C@@H]1OC[C@H]3OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])CO[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O14/c1-14-23(19-11-38-24(18(19)9-29-14)15-5-7-16(28)8-6-15)44-27(33)43-21-13-40-25-20(12-39-26(21)25)42-22(32)4-2-3-17(45-31(36)37)10-41-30(34)35/h5-9,17,20-21,24-26H,2-4,10-13H2,1H3/t17-,20+,21+,24-,25+,26+/m0/s1
InChIKeyKENXNXAAAZSWQU-WBPUVWNUSA-N
MW653.98 g/mol
LogP3.21
Rot. Bonds13

About [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate

[(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate (PubChem CID 59178159) has the molecular formula C27H28ClN3O14 and a molecular weight of 653.98 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate
PubChem CID59178159
Molecular FormulaC27H28ClN3O14
Molecular Weight653.98 g/mol
Exact Mass653.13
IUPAC Name[(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate
SMILESCc1ncc2c(c1OC(=O)O[C@@H]1CO[C@H]3[C@@H]1OC[C@H]3OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])CO[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O14/c1-14-23(19-11-38-24(18(19)9-29-14)15-5-7-16(28)8-6-15)44-27(33)43-21-13-40-25-20(12-39-26(21)25)42-22(32)4-2-3-17(45-31(36)37)10-41-30(34)35/h5-9,17,20-21,24-26H,2-4,10-13H2,1H3/t17-,20+,21+,24-,25+,26+/m0/s1
InChIKeyKENXNXAAAZSWQU-WBPUVWNUSA-N
XLogP3.21
TPSA207.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.98
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate?
The IUPAC name of [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate (CID 59178159) is [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate is Cc1ncc2c(c1OC(=O)O[C@@H]1CO[C@H]3[C@@H]1OC[C@H]3OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])CO[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate?
The InChIKey is KENXNXAAAZSWQU-WBPUVWNUSA-N. The full InChI is InChI=1S/C27H28ClN3O14/c1-14-23(19-11-38-24(18(19)9-29-14)15-5-7-16(28)8-6-15)44-27(33)43-21-13-40-25-20(12-39-26(21)25)42-22(32)4-2-3-17(45-31(36)37)10-41-30(34)35/h5-9,17,20-21,24-26H,2-4,10-13H2,1H3/t17-,20+,21+,24-,25+,26+/m0/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate?
[(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate has a molecular weight of 653.98 g/mol, XLogP of 3.21, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-6-[[(3S)-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl]oxycarbonyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (5S)-5,6-dinitrooxyhexanoate is sourced from PubChem (CID 59178159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).