[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate

C22H31NO12 — CID 177427501

IUPAC[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-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]1CC(C)=CC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C22H31NO12/c1-11-7-8-18(23(29)30)17(9-11)20(33-14(4)26)22(35-16(6)28)21(34-15(5)27)19(32-13(3)25)10-31-12(2)24/h7,17-22H,8-10H2,1-6H3/t17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyZXSCNUNTGLUOTG-KINXCBNHSA-N
MW501.49 g/mol
LogP1.28
Rot. Bonds11

About [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate (PubChem CID 177427501) has the molecular formula C22H31NO12 and a molecular weight of 501.49 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
PubChem CID177427501
Molecular FormulaC22H31NO12
Molecular Weight501.49 g/mol
Exact Mass501.18
IUPAC Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-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]1CC(C)=CC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C22H31NO12/c1-11-7-8-18(23(29)30)17(9-11)20(33-14(4)26)22(35-16(6)28)21(34-15(5)27)19(32-13(3)25)10-31-12(2)24/h7,17-22H,8-10H2,1-6H3/t17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyZXSCNUNTGLUOTG-KINXCBNHSA-N
XLogP1.28
TPSA174.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[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,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,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
[(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
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
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
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
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate (CID 177427501) is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-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]1CC(C)=CC[C@@H]1[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
The InChIKey is ZXSCNUNTGLUOTG-KINXCBNHSA-N. The full InChI is InChI=1S/C22H31NO12/c1-11-7-8-18(23(29)30)17(9-11)20(33-14(4)26)22(35-16(6)28)21(34-15(5)27)19(32-13(3)25)10-31-12(2)24/h7,17-22H,8-10H2,1-6H3/t17-,18-,19+,20-,21-,22+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate has a molecular weight of 501.49 g/mol, XLogP of 1.28, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate is sourced from PubChem (CID 177427501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).