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

C18H24O2 — CID 11880257

IUPAC(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCOc1ccccc1[C@H]1OC[C@H]2[C@@H](C)[C@@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11-,13+,15+,17-,18+/m0/s1
InChIKeyXMUHTPXBJSSVBI-DNILPSCCSA-N
MW272.39 g/mol
LogP4.23
Rot. Bonds2

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

(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 11880257) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID11880257
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCOc1ccccc1[C@H]1OC[C@H]2[C@@H](C)[C@@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11-,13+,15+,17-,18+/m0/s1
InChIKeyXMUHTPXBJSSVBI-DNILPSCCSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate
CID 99734816
(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40595801
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-[(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,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 6977961
(1S,4R,5S,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6546148
(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,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 2311881
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
CID 928921
[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
CID 929288
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene (CID 11880257) is (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene is COc1ccccc1[C@H]1OC[C@H]2[C@@H](C)[C@@H]1C(C)=C[C@@H]2C.
What is the InChIKey of (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is XMUHTPXBJSSVBI-DNILPSCCSA-N. The full InChI is InChI=1S/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11-,13+,15+,17-,18+/m0/s1.
What are the key properties of (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 272.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 11880257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).