[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate

C23H31NO13 — CID 101490985

IUPAC[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C23H31NO13/c1-11(25)32-10-16(33-12(2)26)18(34-13(3)27)20(36-15(5)29)19(35-14(4)28)17-21(24(30)31)23(7)9-8-22(17,6)37-23/h8-9,16-21H,10H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23+/m1/s1
InChIKeyKKWKYRAUOOOSTL-BOVRBPPUSA-N
MW529.50 g/mol
LogP0.66
Rot. Bonds11

About [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate (PubChem CID 101490985) has the molecular formula C23H31NO13 and a molecular weight of 529.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate
PubChem CID101490985
Molecular FormulaC23H31NO13
Molecular Weight529.50 g/mol
Exact Mass529.18
IUPAC Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C23H31NO13/c1-11(25)32-10-16(33-12(2)26)18(34-13(3)27)20(36-15(5)29)19(35-14(4)28)17-21(24(30)31)23(7)9-8-22(17,6)37-23/h8-9,16-21H,10H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23+/m1/s1
InChIKeyKKWKYRAUOOOSTL-BOVRBPPUSA-N
XLogP0.66
TPSA183.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2R,3R,4S)-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate
CID 11953457
[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 134876889
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(3,4-dimethyl-6-nitrocyclohex-3-en-1-yl)pentyl] acetate
CID 122404605
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 14364379
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 177427501
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
methyl 3-[(1S,6R)-3,4-dimethyl-1-nitro-6-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetyloxypentyl]cyclohex-3-en-1-yl]propanoate
CID 100913888
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate
CID 10099637
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
methyl (2S)-2-[(1S,6R)-3,4-dimethyl-1-nitro-6-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetyloxypentyl]cyclohex-3-en-1-yl]-4-oxopentanoate
CID 177483874
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate
CID 134875940

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate (CID 101490985) is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C=C[C@@]1(C)O2.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate?
The InChIKey is KKWKYRAUOOOSTL-BOVRBPPUSA-N. The full InChI is InChI=1S/C23H31NO13/c1-11(25)32-10-16(33-12(2)26)18(34-13(3)27)20(36-15(5)29)19(35-14(4)28)17-21(24(30)31)23(7)9-8-22(17,6)37-23/h8-9,16-21H,10H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate?
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate has a molecular weight of 529.50 g/mol, XLogP of 0.66, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate is sourced from PubChem (CID 101490985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).