(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene

C20H28O2 — CID 164680463

IUPAC(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
SMILESC=C(C)C#CC(=C)CC[C@]12C=C[C@H](C[C@@H]1C)O[C@H]2OC(C)C
InChIInChI=1S/C20H28O2/c1-14(2)7-8-16(5)9-11-20-12-10-18(13-17(20)6)22-19(20)21-15(3)4/h10,12,15,17-19H,1,5,9,11,13H2,2-4,6H3/t17-,18+,19+,20-/m0/s1
InChIKeyOUQLIYXHOVJITH-NMLBUPMWSA-N
MW300.44 g/mol
LogP4.63
Rot. Bonds5

About (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene

(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene (PubChem CID 164680463) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
PubChem CID164680463
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
SMILESC=C(C)C#CC(=C)CC[C@]12C=C[C@H](C[C@@H]1C)O[C@H]2OC(C)C
InChIInChI=1S/C20H28O2/c1-14(2)7-8-16(5)9-11-20-12-10-18(13-17(20)6)22-19(20)21-15(3)4/h10,12,15,17-19H,1,5,9,11,13H2,2-4,6H3/t17-,18+,19+,20-/m0/s1
InChIKeyOUQLIYXHOVJITH-NMLBUPMWSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene with MolForge

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Related Compounds

2-[(Z)-6-[(3R,6R)-6-methoxy-2,3-dimethylcyclohexen-1-yl]hex-3-enoxy]oxane
CID 135050594
6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one
CID 162420018
(1R,3R)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164673862
(1S,3R)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164681095
(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane
CID 71176508
2-[5-(2,5,5-Trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane
CID 123513585
8-tert-butyl-2-ethoxy-3,4,4a,8a-tetrahydro-2H-chromene
CID 3700025
8-tert-butyl-2-ethoxy-6-methyl-3,4,4a,8a-tetrahydro-2H-chromene
CID 3700777
2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10665978
2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10696151
[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 10697109
2-(4-Pent-4-ynylcyclohex-2-en-1-yl)oxyoxane
CID 71620171

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene?
The IUPAC name of (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene (CID 164680463) is (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene is C=C(C)C#CC(=C)CC[C@]12C=C[C@H](C[C@@H]1C)O[C@H]2OC(C)C.
What is the InChIKey of (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene?
The InChIKey is OUQLIYXHOVJITH-NMLBUPMWSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)7-8-16(5)9-11-20-12-10-18(13-17(20)6)22-19(20)21-15(3)4/h10,12,15,17-19H,1,5,9,11,13H2,2-4,6H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene?
(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene has a molecular weight of 300.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 164680463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).