[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

C18H25NO2 — CID 927681

IUPAC[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=CC[C@@]2(CO)CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1C2
InChIInChI=1S/C18H25NO2/c1-13-8-9-18(11-20)10-16(13)17(21-12-18)14-4-6-15(7-5-14)19(2)3/h4-8,16-17,20H,9-12H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyYIYYMQXKZZQRCR-FGTMMUONSA-N
MW287.40 g/mol
LogP3.16
Rot. Bonds3

About [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 927681) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID927681
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=CC[C@@]2(CO)CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1C2
InChIInChI=1S/C18H25NO2/c1-13-8-9-18(11-20)10-16(13)17(21-12-18)14-4-6-15(7-5-14)19(2)3/h4-8,16-17,20H,9-12H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyYIYYMQXKZZQRCR-FGTMMUONSA-N
XLogP3.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 927681) is [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1C2.
What is the InChIKey of [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is YIYYMQXKZZQRCR-FGTMMUONSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-8-9-18(11-20)10-16(13)17(21-12-18)14-4-6-15(7-5-14)19(2)3/h4-8,16-17,20H,9-12H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 287.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 927681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).