1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

C28H49N3O2 — CID 162824903

IUPAC1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(C1CCCCC1)[C@H]1CC[C@](O)(C2CCCCC2)[C@H]2CC[C@@](O)(CCN/C(N)=N/C)[C@H]2C1
InChIInChI=1S/C28H49N3O2/c1-20(21-9-5-3-6-10-21)22-13-16-28(33,23-11-7-4-8-12-23)24-14-15-27(32,25(24)19-22)17-18-31-26(29)30-2/h21-25,32-33H,1,3-19H2,2H3,(H3,29,30,31)/t22-,24-,25-,27+,28-/m0/s1
InChIKeyIRXXGCZVLURSTM-SRKPWTSUSA-N
MW459.72 g/mol
LogP4.92
Rot. Bonds6

About 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (PubChem CID 162824903) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
PubChem CID162824903
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC Name1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(C1CCCCC1)[C@H]1CC[C@](O)(C2CCCCC2)[C@H]2CC[C@@](O)(CCN/C(N)=N/C)[C@H]2C1
InChIInChI=1S/C28H49N3O2/c1-20(21-9-5-3-6-10-21)22-13-16-28(33,23-11-7-4-8-12-23)24-14-15-27(32,25(24)19-22)17-18-31-26(29)30-2/h21-25,32-33H,1,3-19H2,2H3,(H3,29,30,31)/t22-,24-,25-,27+,28-/m0/s1
InChIKeyIRXXGCZVLURSTM-SRKPWTSUSA-N
XLogP4.92
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (CID 162824903) is 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is C=C(C1CCCCC1)[C@H]1CC[C@](O)(C2CCCCC2)[C@H]2CC[C@@](O)(CCN/C(N)=N/C)[C@H]2C1.
What is the InChIKey of 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The InChIKey is IRXXGCZVLURSTM-SRKPWTSUSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-20(21-9-5-3-6-10-21)22-13-16-28(33,23-11-7-4-8-12-23)24-14-15-27(32,25(24)19-22)17-18-31-26(29)30-2/h21-25,32-33H,1,3-19H2,2H3,(H3,29,30,31)/t22-,24-,25-,27+,28-/m0/s1.
What are the key properties of 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine has a molecular weight of 459.72 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3aS,4S,7S,8aS)-4-cyclohexyl-7-(1-cyclohexylethenyl)-1,4-dihydroxy-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162824903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).