(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one

C16H19NO4 — CID 122204547

IUPAC(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
SMILESO=C1CCC[C@@H]2[C@H](CCO[C@H]2c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19NO4/c18-14-2-1-3-15-12(10-14)8-9-21-16(15)11-4-6-13(7-5-11)17(19)20/h4-7,12,15-16H,1-3,8-10H2/t12-,15-,16+/m1/s1
InChIKeySSZLRGIAUCVEAH-WQVCFCJDSA-N
MW289.33 g/mol
LogP3.43
Rot. Bonds2

About (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one

(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one (PubChem CID 122204547) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one.

Molecular Properties

Compound Name(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
PubChem CID122204547
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
SMILESO=C1CCC[C@@H]2[C@H](CCO[C@H]2c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19NO4/c18-14-2-1-3-15-12(10-14)8-9-21-16(15)11-4-6-13(7-5-11)17(19)20/h4-7,12,15-16H,1-3,8-10H2/t12-,15-,16+/m1/s1
InChIKeySSZLRGIAUCVEAH-WQVCFCJDSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12562261
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
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(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
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(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran
CID 132917092
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 25135611
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane
CID 23246296
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 134953071
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CID 3745519

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one?
The IUPAC name of (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one (CID 122204547) is (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one.
What is the SMILES notation for (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one?
The canonical SMILES for (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one is O=C1CCC[C@@H]2[C@H](CCO[C@H]2c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one?
The InChIKey is SSZLRGIAUCVEAH-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14-2-1-3-15-12(10-14)8-9-21-16(15)11-4-6-13(7-5-11)17(19)20/h4-7,12,15-16H,1-3,8-10H2/t12-,15-,16+/m1/s1.
What are the key properties of (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one?
(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one has a molecular weight of 289.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one is sourced from PubChem (CID 122204547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).