[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

C20H29NO2 — CID 50903415

IUPAC[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@@H](C)[C@]2(CO)CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C
InChIInChI=1S/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14-,15-,18+,19-,20+/m1/s1
InChIKeyARHZHRUTGKCDRK-MNRMEVMPSA-N
MW315.46 g/mol
LogP3.65
Rot. Bonds3

About [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 50903415) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID50903415
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@@H](C)[C@]2(CO)CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C
InChIInChI=1S/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14-,15-,18+,19-,20+/m1/s1
InChIKeyARHZHRUTGKCDRK-MNRMEVMPSA-N
XLogP3.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.65
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 [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 50903415) is [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CC1=C[C@@H](C)[C@]2(CO)CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C.
What is the InChIKey of [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is ARHZHRUTGKCDRK-MNRMEVMPSA-N. The full InChI is InChI=1S/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14-,15-,18+,19-,20+/m1/s1.
What are the key properties of [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 315.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 50903415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).