(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene

C20H32O — CID 171120076

IUPAC(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
SMILESCC(C)=CCCC(C)[C@@H]1CCC2(C)O[C@H]1[C@@H]1C(C)=CC[C@H]12
InChIInChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)18(17)19(16)21-20/h7,9,14,16-19H,6,8,10-12H2,1-5H3/t14?,16-,17+,18+,19+,20?/m0/s1
InChIKeyZVISKBJODPRNQM-DXYPSVLWSA-N
MW288.48 g/mol
LogP5.52
Rot. Bonds4

About (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene

(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene (PubChem CID 171120076) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene.

Molecular Properties

Compound Name(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
PubChem CID171120076
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
SMILESCC(C)=CCCC(C)[C@@H]1CCC2(C)O[C@H]1[C@@H]1C(C)=CC[C@H]12
InChIInChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)18(17)19(16)21-20/h7,9,14,16-19H,6,8,10-12H2,1-5H3/t14?,16-,17+,18+,19+,20?/m0/s1
InChIKeyZVISKBJODPRNQM-DXYPSVLWSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene with MolForge

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Related Compounds

(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol
CID 10017939
(2S,6S,7S,8S)-1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
CID 162971766
(1S,4aS,5R,8S,8aR)-2,5-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-4,4a,6,7,8,8a-hexahydro-1H-naphthalene-1,5-diol
CID 102060692
(2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 22832615
(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,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(5R,10S,13R,14R,17R)-4,4,10,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 131849738
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426652

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
The IUPAC name of (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene (CID 171120076) is (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene.
What is the SMILES notation for (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
The canonical SMILES for (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene is CC(C)=CCCC(C)[C@@H]1CCC2(C)O[C@H]1[C@@H]1C(C)=CC[C@H]12.
What is the InChIKey of (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
The InChIKey is ZVISKBJODPRNQM-DXYPSVLWSA-N. The full InChI is InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)18(17)19(16)21-20/h7,9,14,16-19H,6,8,10-12H2,1-5H3/t14?,16-,17+,18+,19+,20?/m0/s1.
What are the key properties of (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene has a molecular weight of 288.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene is sourced from PubChem (CID 171120076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).