(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

C44H60O2 — CID 131664903

IUPAC(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@H]2CC1C(c1ccc(C)cc1)OC2(C)CC=C(C)C.CC(C)=CCC1(C)OC(c2ccc(C)cc2)C2C[C@@H]1CC=C2C
InChIInChI=1S/2C22H30O/c2*1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-10,12,19-21H,11,13-14H2,1-5H3;6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3/t2*19-,20?,21?,22?/m00/s1
InChIKeyHSBNQYWXFMEKOM-HQOBJWCMSA-N
MW620.96 g/mol
LogP12.31
Rot. Bonds6

About (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane (PubChem CID 131664903) has the molecular formula C44H60O2 and a molecular weight of 620.96 g/mol. Its IUPAC name is (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
PubChem CID131664903
Molecular FormulaC44H60O2
Molecular Weight620.96 g/mol
Exact Mass620.46
IUPAC Name(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@H]2CC1C(c1ccc(C)cc1)OC2(C)CC=C(C)C.CC(C)=CCC1(C)OC(c2ccc(C)cc2)C2C[C@@H]1CC=C2C
InChIInChI=1S/2C22H30O/c2*1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-10,12,19-21H,11,13-14H2,1-5H3;6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3/t2*19-,20?,21?,22?/m00/s1
InChIKeyHSBNQYWXFMEKOM-HQOBJWCMSA-N
XLogP12.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
CID 6557473
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 15942662
4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 927532
4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline
CID 98788635
4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 86193191
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 135045048
4,11,11-trimethyl-8-methylidene-10-oxatricyclo[7.2.1.03,7]dodec-4-ene
CID 73189547
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
CID 110134734
(1R,5R,6E,9S,10S)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-6-ene-5,10-diol
CID 163105865
[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
CID 135045052

Frequently Asked Questions

What is the IUPAC name of (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane (CID 131664903) is (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane is C=C1CC[C@H]2CC1C(c1ccc(C)cc1)OC2(C)CC=C(C)C.CC(C)=CCC1(C)OC(c2ccc(C)cc2)C2C[C@@H]1CC=C2C.
What is the InChIKey of (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
The InChIKey is HSBNQYWXFMEKOM-HQOBJWCMSA-N. The full InChI is InChI=1S/2C22H30O/c2*1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-10,12,19-21H,11,13-14H2,1-5H3;6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3/t2*19-,20?,21?,22?/m00/s1.
What are the key properties of (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane has a molecular weight of 620.96 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 131664903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).