(1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C18H27NO3 — CID 139248307

IUPAC(1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCOc1ccc(O)c(CN[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)c1
InChIInChI=1S/C18H27NO3/c1-17(2)13-7-8-18(17,3)16(21)15(13)19-10-11-9-12(22-4)5-6-14(11)20/h5-6,9,13,15-16,19-21H,7-8,10H2,1-4H3/t13-,15-,16-,18+/m1/s1
InChIKeyZHFDGTZFKUSRLO-IIVZCXTMSA-N
MW305.42 g/mol
LogP2.68
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 139248307) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID139248307
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCOc1ccc(O)c(CN[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)c1
InChIInChI=1S/C18H27NO3/c1-17(2)13-7-8-18(17,3)16(21)15(13)19-10-11-9-12(22-4)5-6-14(11)20/h5-6,9,13,15-16,19-21H,7-8,10H2,1-4H3/t13-,15-,16-,18+/m1/s1
InChIKeyZHFDGTZFKUSRLO-IIVZCXTMSA-N
XLogP2.68
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 139248307) is (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is COc1ccc(O)c(CN[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)c1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is ZHFDGTZFKUSRLO-IIVZCXTMSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2)13-7-8-18(17,3)16(21)15(13)19-10-11-9-12(22-4)5-6-14(11)20/h5-6,9,13,15-16,19-21H,7-8,10H2,1-4H3/t13-,15-,16-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 305.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 139248307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).