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

C29H41NO15 — CID 177483874

IUPACmethyl (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
SMILESCOC(=O)[C@@H](CC(C)=O)[C@]1([N+](=O)[O-])CC(C)=C(C)C[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C29H41NO15/c1-14-10-22(29(30(38)39,12-15(14)2)23(11-16(3)31)28(37)40-9)25(43-19(6)34)27(45-21(8)36)26(44-20(7)35)24(42-18(5)33)13-41-17(4)32/h22-27H,10-13H2,1-9H3/t22-,23+,24+,25+,26+,27+,29-/m0/s1
InChIKeyUJQIAQVWGFLQEP-UOSSPILMSA-N
MW643.64 g/mol
LogP1.81
Rot. Bonds15

About 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

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 (PubChem CID 177483874) has the molecular formula C29H41NO15 and a molecular weight of 643.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID177483874
Molecular FormulaC29H41NO15
Molecular Weight643.64 g/mol
Exact Mass643.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](CC(C)=O)[C@]1([N+](=O)[O-])CC(C)=C(C)C[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C29H41NO15/c1-14-10-22(29(30(38)39,12-15(14)2)23(11-16(3)31)28(37)40-9)25(43-19(6)34)27(45-21(8)36)26(44-20(7)35)24(42-18(5)33)13-41-17(4)32/h22-27H,10-13H2,1-9H3/t22-,23+,24+,25+,26+,27+,29-/m0/s1
InChIKeyUJQIAQVWGFLQEP-UOSSPILMSA-N
XLogP1.81
TPSA218.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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-[(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-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 177427501
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate
CID 102587023
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](CC(C)=O)[C@]1([N+](=O)[O-])CC(C)=C(C)C[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of 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?
The InChIKey is UJQIAQVWGFLQEP-UOSSPILMSA-N. The full InChI is InChI=1S/C29H41NO15/c1-14-10-22(29(30(38)39,12-15(14)2)23(11-16(3)31)28(37)40-9)25(43-19(6)34)27(45-21(8)36)26(44-20(7)35)24(42-18(5)33)13-41-17(4)32/h22-27H,10-13H2,1-9H3/t22-,23+,24+,25+,26+,27+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 643.64 g/mol, XLogP of 1.81, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177483874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).