[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate

C19H23NO7 — CID 73292703

IUPAC[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
SMILESCC1(C)C[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H]2[C@H]3CCO[C@H]3O[C@@H]2C1
InChIInChI=1S/C19H23NO7/c1-19(2)9-14-16(13-7-8-24-17(13)26-14)15(10-19)27-18(21)25-12-5-3-11(4-6-12)20(22)23/h3-6,13-17H,7-10H2,1-2H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyBEFBXUCSBBLHBL-UUAJXVIYSA-N
MW377.39 g/mol
LogP3.68
Rot. Bonds3

About [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate

[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate (PubChem CID 73292703) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
PubChem CID73292703
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
SMILESCC1(C)C[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H]2[C@H]3CCO[C@H]3O[C@@H]2C1
InChIInChI=1S/C19H23NO7/c1-19(2)9-14-16(13-7-8-24-17(13)26-14)15(10-19)27-18(21)25-12-5-3-11(4-6-12)20(22)23/h3-6,13-17H,7-10H2,1-2H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyBEFBXUCSBBLHBL-UUAJXVIYSA-N
XLogP3.68
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 122212294
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 19065979

Frequently Asked Questions

What is the IUPAC name of [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate (CID 73292703) is [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate is CC1(C)C[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H]2[C@H]3CCO[C@H]3O[C@@H]2C1.
What is the InChIKey of [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate?
The InChIKey is BEFBXUCSBBLHBL-UUAJXVIYSA-N. The full InChI is InChI=1S/C19H23NO7/c1-19(2)9-14-16(13-7-8-24-17(13)26-14)15(10-19)27-18(21)25-12-5-3-11(4-6-12)20(22)23/h3-6,13-17H,7-10H2,1-2H3/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate?
[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate has a molecular weight of 377.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 73292703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).