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

C17H22O — CID 40595801

IUPAC(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@@H]2C
InChIInChI=1S/C17H22O/c1-11-9-12(2)16-13(3)15(11)10-18-17(16)14-7-5-4-6-8-14/h4-9,11,13,15-17H,10H2,1-3H3/t11-,13+,15+,16-,17+/m0/s1
InChIKeyNNHYOOCXPLESAS-SGXQQNEYSA-N
MW242.36 g/mol
LogP4.22
Rot. Bonds1

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

(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 40595801) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID40595801
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@@H]2C
InChIInChI=1S/C17H22O/c1-11-9-12(2)16-13(3)15(11)10-18-17(16)14-7-5-4-6-8-14/h4-9,11,13,15-17H,10H2,1-3H3/t11-,13+,15+,16-,17+/m0/s1
InChIKeyNNHYOOCXPLESAS-SGXQQNEYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene with MolForge

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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,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
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
CID 928921
3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridine
CID 3110823
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
[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,4R,5R,8S,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 929061
(1S,4R,5S,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6546148
(1S,4R,5S,8R,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 2311881
(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-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929005

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene (CID 40595801) is (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene is CC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@@H]2C.
What is the InChIKey of (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is NNHYOOCXPLESAS-SGXQQNEYSA-N. The full InChI is InChI=1S/C17H22O/c1-11-9-12(2)16-13(3)15(11)10-18-17(16)14-7-5-4-6-8-14/h4-9,11,13,15-17H,10H2,1-3H3/t11-,13+,15+,16-,17+/m0/s1.
What are the key properties of (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 242.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 40595801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).