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

C27H39NO14 — CID 100913888

IUPACmethyl 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
SMILESCOC(=O)CC[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/C27H39NO14/c1-14-11-21(27(28(35)36,12-15(14)2)10-9-23(34)37-8)24(40-18(5)31)26(42-20(7)33)25(41-19(6)32)22(39-17(4)30)13-38-16(3)29/h21-22,24-26H,9-13H2,1-8H3/t21-,22+,24+,25+,26+,27-/m0/s1
InChIKeyLSFXCVSUSGEYBL-QBCCSTDJSA-N
MW601.60 g/mol
LogP1.99
Rot. Bonds14

About 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

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 (PubChem CID 100913888) has the molecular formula C27H39NO14 and a molecular weight of 601.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID100913888
Molecular FormulaC27H39NO14
Molecular Weight601.60 g/mol
Exact Mass601.24
IUPAC Namemethyl 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
SMILESCOC(=O)CC[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/C27H39NO14/c1-14-11-21(27(28(35)36,12-15(14)2)10-9-23(34)37-8)24(40-18(5)31)26(42-20(7)33)25(41-19(6)32)22(39-17(4)30)13-38-16(3)29/h21-22,24-26H,9-13H2,1-8H3/t21-,22+,24+,25+,26+,27-/m0/s1
InChIKeyLSFXCVSUSGEYBL-QBCCSTDJSA-N
XLogP1.99
TPSA200.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 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 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 (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
[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
methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
CID 15537072
[(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,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
[(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,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[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 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?
The InChIKey is LSFXCVSUSGEYBL-QBCCSTDJSA-N. The full InChI is InChI=1S/C27H39NO14/c1-14-11-21(27(28(35)36,12-15(14)2)10-9-23(34)37-8)24(40-18(5)31)26(42-20(7)33)25(41-19(6)32)22(39-17(4)30)13-38-16(3)29/h21-22,24-26H,9-13H2,1-8H3/t21-,22+,24+,25+,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.60 g/mol, XLogP of 1.99, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100913888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).