methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate

C30H49NO4 — CID 58311090

IUPACmethyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](C)C(C)(C)CCCCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C30H49NO4/c1-9-11-13-15-17-22(28(34)35-8)19-24(32)26-25-23(30(25,6)7)20-31(26)27(33)21(3)29(4,5)18-16-14-12-10-2/h9-10,21-23,25-26H,1-2,11-20H2,3-8H3/t21-,22-,23?,25+,26-/m1/s1
InChIKeyNAGSHEXYSBGGSG-MGEXTOHLSA-N
MW487.73 g/mol
LogP6.37
Rot. Bonds16

About methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate

methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (PubChem CID 58311090) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
PubChem CID58311090
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Namemethyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](C)C(C)(C)CCCCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C30H49NO4/c1-9-11-13-15-17-22(28(34)35-8)19-24(32)26-25-23(30(25,6)7)20-31(26)27(33)21(3)29(4,5)18-16-14-12-10-2/h9-10,21-23,25-26H,1-2,11-20H2,3-8H3/t21-,22-,23?,25+,26-/m1/s1
InChIKeyNAGSHEXYSBGGSG-MGEXTOHLSA-N
XLogP6.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The IUPAC name of methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (CID 58311090) is methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.
What is the SMILES notation for methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The canonical SMILES for methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is C=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](C)C(C)(C)CCCCC=C)C2(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The InChIKey is NAGSHEXYSBGGSG-MGEXTOHLSA-N. The full InChI is InChI=1S/C30H49NO4/c1-9-11-13-15-17-22(28(34)35-8)19-24(32)26-25-23(30(25,6)7)20-31(26)27(33)21(3)29(4,5)18-16-14-12-10-2/h9-10,21-23,25-26H,1-2,11-20H2,3-8H3/t21-,22-,23?,25+,26-/m1/s1.
What are the key properties of methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate has a molecular weight of 487.73 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is sourced from PubChem (CID 58311090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).