[(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate

C19H26N2O3 — CID 173134164

IUPAC[(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate
SMILESC=C(C)C1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)n3ccnc3)C(C)=C[C@H]12
InChIInChI=1S/C19H26N2O3/c1-12(2)15-6-5-14(4)19(23)10-17(13(3)9-16(15)19)24-18(22)21-8-7-20-11-21/h7-9,11,14-17,23H,1,5-6,10H2,2-4H3/t14-,15?,16-,17-,19-/m1/s1
InChIKeyFRWUFBHYAWVVFR-IOSDJTKYSA-N
MW330.43 g/mol
LogP3.56
Rot. Bonds2

About [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate

[(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate (PubChem CID 173134164) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate
PubChem CID173134164
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name[(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate
SMILESC=C(C)C1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)n3ccnc3)C(C)=C[C@H]12
InChIInChI=1S/C19H26N2O3/c1-12(2)15-6-5-14(4)19(23)10-17(13(3)9-16(15)19)24-18(22)21-8-7-20-11-21/h7-9,11,14-17,23H,1,5-6,10H2,2-4H3/t14-,15?,16-,17-,19-/m1/s1
InChIKeyFRWUFBHYAWVVFR-IOSDJTKYSA-N
XLogP3.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate?
The IUPAC name of [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate (CID 173134164) is [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate.
What is the SMILES notation for [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate?
The canonical SMILES for [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate is C=C(C)C1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)n3ccnc3)C(C)=C[C@H]12.
What is the InChIKey of [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate?
The InChIKey is FRWUFBHYAWVVFR-IOSDJTKYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12(2)15-6-5-14(4)19(23)10-17(13(3)9-16(15)19)24-18(22)21-8-7-20-11-21/h7-9,11,14-17,23H,1,5-6,10H2,2-4H3/t14-,15?,16-,17-,19-/m1/s1.
What are the key properties of [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate?
[(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] imidazole-1-carboxylate is sourced from PubChem (CID 173134164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).