(1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene

C19H26O — CID 100886361

IUPAC(1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=C[C@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C19H26O/c1-13-11-14(2)19-15(3)17(13)12-20-18(19)10-9-16-7-5-4-6-8-16/h4-8,11,13,15,17-19H,9-10,12H2,1-3H3/t13-,15-,17+,18+,19+/m0/s1
InChIKeyUVNGGCOBGXQNNU-UDWWXSAWSA-N
MW270.42 g/mol
LogP4.48
Rot. Bonds3

About (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene

(1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 100886361) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID100886361
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name(1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=C[C@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C19H26O/c1-13-11-14(2)19-15(3)17(13)12-20-18(19)10-9-16-7-5-4-6-8-16/h4-8,11,13,15,17-19H,9-10,12H2,1-3H3/t13-,15-,17+,18+,19+/m0/s1
InChIKeyUVNGGCOBGXQNNU-UDWWXSAWSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene
CID 11873039
(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40524789
(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40595801
[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 124776052
(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
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 11880257
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate
CID 99734816
(2S,3R)-3-methoxy-2-(2-phenylethyl)oxetane
CID 71403895
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
CID 928921
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene (CID 100886361) is (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene is CC1=C[C@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@H]1[C@H]2C.
What is the InChIKey of (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is UVNGGCOBGXQNNU-UDWWXSAWSA-N. The full InChI is InChI=1S/C19H26O/c1-13-11-14(2)19-15(3)17(13)12-20-18(19)10-9-16-7-5-4-6-8-16/h4-8,11,13,15,17-19H,9-10,12H2,1-3H3/t13-,15-,17+,18+,19+/m0/s1.
What are the key properties of (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 270.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 100886361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).