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

C21H34O — CID 22832615

IUPAC(2S,6R,10S)-1,3,7-trimethyl-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)OC1(C)[C@@H]1C(C)=CC[C@H]12
InChIInChI=1S/C21H34O/c1-14(2)8-7-9-15(3)17-12-13-20(5)18-11-10-16(4)19(18)21(17,6)22-20/h8,10,15,17-19H,7,9,11-13H2,1-6H3/t15?,17-,18+,19+,20?,21?/m0/s1
InChIKeyXWFJLOYHBNLEKC-UWYVVVEVSA-N
MW302.50 g/mol
LogP5.91
Rot. Bonds4

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

(2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene (PubChem CID 22832615) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene.

Molecular Properties

Compound Name(2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
PubChem CID22832615
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(2S,6R,10S)-1,3,7-trimethyl-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)OC1(C)[C@@H]1C(C)=CC[C@H]12
InChIInChI=1S/C21H34O/c1-14(2)8-7-9-15(3)17-12-13-20(5)18-11-10-16(4)19(18)21(17,6)22-20/h8,10,15,17-19H,7,9,11-13H2,1-6H3/t15?,17-,18+,19+,20?,21?/m0/s1
InChIKeyXWFJLOYHBNLEKC-UWYVVVEVSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,6R,10S)-1,3,7-trimethyl-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,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
(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
(3S,4S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68830185
(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
3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 58289285
(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 102059660
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(3R,3aS,7aS)-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 162846382
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
(3S,5R,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171042413

Frequently Asked Questions

What is the IUPAC name of (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
The IUPAC name of (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) is (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene.
What is the SMILES notation for (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
The canonical SMILES for (2S,6R,10S)-1,3,7-trimethyl-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)OC1(C)[C@@H]1C(C)=CC[C@H]12.
What is the InChIKey of (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
The InChIKey is XWFJLOYHBNLEKC-UWYVVVEVSA-N. The full InChI is InChI=1S/C21H34O/c1-14(2)8-7-9-15(3)17-12-13-20(5)18-11-10-16(4)19(18)21(17,6)22-20/h8,10,15,17-19H,7,9,11-13H2,1-6H3/t15?,17-,18+,19+,20?,21?/m0/s1.
What are the key properties of (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene?
(2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene has a molecular weight of 302.50 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene is sourced from PubChem (CID 22832615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).