4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

C17H22O2 — CID 124576392

IUPAC4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(O)cc3)[C@@H]1[C@H]2C
InChIInChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)15(10)9-19-17(16)13-4-6-14(18)7-5-13/h4-8,10,12,15-18H,9H2,1-3H3/t10-,12-,15-,16-,17+/m0/s1
InChIKeyUVEZFZYRAYSXIF-UWIRNFLKSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds1

About 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 124576392) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID124576392
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(O)cc3)[C@@H]1[C@H]2C
InChIInChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)15(10)9-19-17(16)13-4-6-14(18)7-5-13/h4-8,10,12,15-18H,9H2,1-3H3/t10-,12-,15-,16-,17+/m0/s1
InChIKeyUVEZFZYRAYSXIF-UWIRNFLKSA-N
XLogP3.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 50935496
4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 44891281
(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40595801
N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
CID 50897987
[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
CID 929288
2-methoxy-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929005
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
2-methoxy-4-[(1S,2S,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 6977961
5-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,3-benzodioxole
CID 11873078
3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridine
CID 3110823
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
CID 928921
(1S,4R,5S,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6546148

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 124576392) is 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is CC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(O)cc3)[C@@H]1[C@H]2C.
What is the InChIKey of 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is UVEZFZYRAYSXIF-UWIRNFLKSA-N. The full InChI is InChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)15(10)9-19-17(16)13-4-6-14(18)7-5-13/h4-8,10,12,15-18H,9H2,1-3H3/t10-,12-,15-,16-,17+/m0/s1.
What are the key properties of 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol has a molecular weight of 258.36 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 124576392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).