4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine

C18H25NO — CID 118900122

IUPAC4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine
SMILESCC1CC=C2C[C@@H](Oc3ccncc3)CC[C@]2(C)C1C
InChIInChI=1S/C18H25NO/c1-13-4-5-15-12-17(6-9-18(15,3)14(13)2)20-16-7-10-19-11-8-16/h5,7-8,10-11,13-14,17H,4,6,9,12H2,1-3H3/t13?,14?,17-,18+/m0/s1
InChIKeyHVKASOLAQPAVKK-JOCCRWCTSA-N
MW271.40 g/mol
LogP4.62
Rot. Bonds2

About 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine

4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine (PubChem CID 118900122) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine.

Molecular Properties

Compound Name4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine
PubChem CID118900122
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine
SMILESCC1CC=C2C[C@@H](Oc3ccncc3)CC[C@]2(C)C1C
InChIInChI=1S/C18H25NO/c1-13-4-5-15-12-17(6-9-18(15,3)14(13)2)20-16-7-10-19-11-8-16/h5,7-8,10-11,13-14,17H,4,6,9,12H2,1-3H3/t13?,14?,17-,18+/m0/s1
InChIKeyHVKASOLAQPAVKK-JOCCRWCTSA-N
XLogP4.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine?
The IUPAC name of 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine (CID 118900122) is 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine.
What is the SMILES notation for 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine?
The canonical SMILES for 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine is CC1CC=C2C[C@@H](Oc3ccncc3)CC[C@]2(C)C1C.
What is the InChIKey of 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine?
The InChIKey is HVKASOLAQPAVKK-JOCCRWCTSA-N. The full InChI is InChI=1S/C18H25NO/c1-13-4-5-15-12-17(6-9-18(15,3)14(13)2)20-16-7-10-19-11-8-16/h5,7-8,10-11,13-14,17H,4,6,9,12H2,1-3H3/t13?,14?,17-,18+/m0/s1.
What are the key properties of 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine?
4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine has a molecular weight of 271.40 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine is sourced from PubChem (CID 118900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).