(1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C19H30N2O2 — CID 155519160

IUPAC(1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCn1ccnc1
InChIInChI=1S/C19H30N2O2/c1-14-4-5-16-18(2,8-6-17(23)19(16,3)12-22)15(14)7-10-21-11-9-20-13-21/h9,11,13,15-17,22-23H,1,4-8,10,12H2,2-3H3/t15-,16?,17-,18+,19+/m1/s1
InChIKeyICIZAKXPVJBNGO-YGPBLSMFSA-N
MW318.46 g/mol
LogP3.02
Rot. Bonds4

About (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 155519160) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID155519160
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCn1ccnc1
InChIInChI=1S/C19H30N2O2/c1-14-4-5-16-18(2,8-6-17(23)19(16,3)12-22)15(14)7-10-21-11-9-20-13-21/h9,11,13,15-17,22-23H,1,4-8,10,12H2,2-3H3/t15-,16?,17-,18+,19+/m1/s1
InChIKeyICIZAKXPVJBNGO-YGPBLSMFSA-N
XLogP3.02
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 155519160) is (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCn1ccnc1.
What is the InChIKey of (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is ICIZAKXPVJBNGO-YGPBLSMFSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14-4-5-16-18(2,8-6-17(23)19(16,3)12-22)15(14)7-10-21-11-9-20-13-21/h9,11,13,15-17,22-23H,1,4-8,10,12H2,2-3H3/t15-,16?,17-,18+,19+/m1/s1.
What are the key properties of (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 318.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5R)-1-(hydroxymethyl)-5-(2-imidazol-1-ylethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 155519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).