[(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate

C25H41N3O2 — CID 58103828

IUPAC[(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
SMILESC=C(C)[C@H]1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@@]21C
InChIInChI=1S/C25H41N3O2/c1-16(2)21-7-8-22-20(14-27-28-26)23(10-12-25(21,22)6)24(5)11-9-17(3)13-19(24)15-30-18(4)29/h17,19-23H,1,7-15H2,2-6H3/t17-,19+,20-,21+,22?,23?,24-,25+/m0/s1
InChIKeyIYRUDTFHAQSRLA-LJVUOHNOSA-N
MW415.62 g/mol
LogP6.94
Rot. Bonds6

About [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate

[(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate (PubChem CID 58103828) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
PubChem CID58103828
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name[(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
SMILESC=C(C)[C@H]1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@@]21C
InChIInChI=1S/C25H41N3O2/c1-16(2)21-7-8-22-20(14-27-28-26)23(10-12-25(21,22)6)24(5)11-9-17(3)13-19(24)15-30-18(4)29/h17,19-23H,1,7-15H2,2-6H3/t17-,19+,20-,21+,22?,23?,24-,25+/m0/s1
InChIKeyIYRUDTFHAQSRLA-LJVUOHNOSA-N
XLogP6.94
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?
The IUPAC name of [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate (CID 58103828) is [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate is C=C(C)[C@H]1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@@]21C.
What is the InChIKey of [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?
The InChIKey is IYRUDTFHAQSRLA-LJVUOHNOSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-16(2)21-7-8-22-20(14-27-28-26)23(10-12-25(21,22)6)24(5)11-9-17(3)13-19(24)15-30-18(4)29/h17,19-23H,1,7-15H2,2-6H3/t17-,19+,20-,21+,22?,23?,24-,25+/m0/s1.
What are the key properties of [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?
[(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate has a molecular weight of 415.62 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-[(1R,4S,7aS)-4-(azidomethyl)-7a-methyl-1-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 58103828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).