3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine

C16H21NO — CID 928921

IUPAC3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
SMILESCC1=C[C@H](C)[C@H]2CO[C@@H](c3cccnc3)[C@@H]1[C@@H]2C
InChIInChI=1S/C16H21NO/c1-10-7-11(2)15-12(3)14(10)9-18-16(15)13-5-4-6-17-8-13/h4-8,10,12,14-16H,9H2,1-3H3/t10-,12+,14+,15-,16-/m0/s1
InChIKeyDYAZCFMRGIURJU-SFBAGDKJSA-N
MW243.35 g/mol
LogP3.62
Rot. Bonds1

About 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine

3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine (PubChem CID 928921) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine.

Molecular Properties

Compound Name3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
PubChem CID928921
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
SMILESCC1=C[C@H](C)[C@H]2CO[C@@H](c3cccnc3)[C@@H]1[C@@H]2C
InChIInChI=1S/C16H21NO/c1-10-7-11(2)15-12(3)14(10)9-18-16(15)13-5-4-6-17-8-13/h4-8,10,12,14-16H,9H2,1-3H3/t10-,12+,14+,15-,16-/m0/s1
InChIKeyDYAZCFMRGIURJU-SFBAGDKJSA-N
XLogP3.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridine
CID 3110823
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 44891281
(1R,4R,5R,8S,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 929061
[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
CID 929288
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 11880257
2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 98095301
(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole
CID 100856358
(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40524789
3-[(1R,2R)-2-methylcyclopropyl]pyridine
CID 59474162
3-[(2S,3S)-3-methyl-2,3-dihydrofuran-2-yl]pyridine
CID 11105660
3-(6-methylcyclohexa-2,4-dien-1-yl)pyridine
CID 166648131

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine?
The IUPAC name of 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine (CID 928921) is 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine.
What is the SMILES notation for 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine?
The canonical SMILES for 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine is CC1=C[C@H](C)[C@H]2CO[C@@H](c3cccnc3)[C@@H]1[C@@H]2C.
What is the InChIKey of 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine?
The InChIKey is DYAZCFMRGIURJU-SFBAGDKJSA-N. The full InChI is InChI=1S/C16H21NO/c1-10-7-11(2)15-12(3)14(10)9-18-16(15)13-5-4-6-17-8-13/h4-8,10,12,14-16H,9H2,1-3H3/t10-,12+,14+,15-,16-/m0/s1.
What are the key properties of 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine?
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine has a molecular weight of 243.35 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine is sourced from PubChem (CID 928921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).