(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate

C15H17NO7 — CID 118521052

IUPAC(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
SMILESCC1COC2OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)CC12
InChIInChI=1S/C15H17NO7/c1-9-7-20-14-13(9)6-12(8-21-14)23-15(17)22-11-4-2-10(3-5-11)16(18)19/h2-5,9,12-14H,6-8H2,1H3
InChIKeyQOTMZOKSAROOPJ-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.51
Rot. Bonds3

About (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate

(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate (PubChem CID 118521052) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
PubChem CID118521052
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
SMILESCC1COC2OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)CC12
InChIInChI=1S/C15H17NO7/c1-9-7-20-14-13(9)6-12(8-21-14)23-15(17)22-11-4-2-10(3-5-11)16(18)19/h2-5,9,12-14H,6-8H2,1H3
InChIKeyQOTMZOKSAROOPJ-UHFFFAOYSA-N
XLogP2.51
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.51
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

(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(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
[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate
CID 90174618
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 122212294
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
[(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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate?
The IUPAC name of (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate (CID 118521052) is (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate.
What is the SMILES notation for (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate?
The canonical SMILES for (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate is CC1COC2OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)CC12.
What is the InChIKey of (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate?
The InChIKey is QOTMZOKSAROOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-9-7-20-14-13(9)6-12(8-21-14)23-15(17)22-11-4-2-10(3-5-11)16(18)19/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate?
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate has a molecular weight of 323.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 118521052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).