[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

C20H28ClNO2 — CID 178090378

IUPAC[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=CC(C)C2(CO)COC(c3ccc(N(C)C)cc3Cl)C1C2C
InChIInChI=1S/C20H28ClNO2/c1-12-8-13(2)20(10-23)11-24-19(18(12)14(20)3)16-7-6-15(22(4)5)9-17(16)21/h6-9,13-14,18-19,23H,10-11H2,1-5H3
InChIKeyGOHNEPFZHWSWTJ-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.30
Rot. Bonds3

About [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 178090378) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID178090378
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=CC(C)C2(CO)COC(c3ccc(N(C)C)cc3Cl)C1C2C
InChIInChI=1S/C20H28ClNO2/c1-12-8-13(2)20(10-23)11-24-19(18(12)14(20)3)16-7-6-15(22(4)5)9-17(16)21/h6-9,13-14,18-19,23H,10-11H2,1-5H3
InChIKeyGOHNEPFZHWSWTJ-UHFFFAOYSA-N
XLogP4.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

{4-[4-(Dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-EN-1-YL}methanol
CID 2855599
{4-[4-(Dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl}methyl acetate
CID 3436172
3-Oxabicyclo[3.3.1]non-6-ene, 1-hydroxymethyl-6-methyl-4-(4-dimethylaminophenyl)-
CID 584339
3-chloro-4-[[4-(dimethylamino)phenyl]-propan-2-yloxymethyl]-N,N-dimethylaniline
CID 18998082
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110706
2-[4-Chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011550
[(1R,4S,5R,8S,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 743866
[(1S,4R,5S)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 830892
[(1R,4S,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 927680
[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 927681
[(1R,4R,5R,8S,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 928924
[(1R,4R,5R,8R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 928925

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 178090378) is [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CC1=CC(C)C2(CO)COC(c3ccc(N(C)C)cc3Cl)C1C2C.
What is the InChIKey of [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is GOHNEPFZHWSWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-12-8-13(2)20(10-23)11-24-19(18(12)14(20)3)16-7-6-15(22(4)5)9-17(16)21/h6-9,13-14,18-19,23H,10-11H2,1-5H3.
What are the key properties of [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 349.90 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 178090378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).