(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one

C20H26O3 — CID 162401116

IUPAC(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one
SMILESCC#CC(C)(C)[C@@]12C/C=C\C[C@]3(C)CCCC=C3[C@@H]1OC(=O)O2
InChIInChI=1S/C20H26O3/c1-5-11-18(2,3)20-14-9-8-13-19(4)12-7-6-10-15(19)16(20)22-17(21)23-20/h8-10,16H,6-7,12-14H2,1-4H3/b9-8-/t16-,19-,20+/m0/s1
InChIKeyXWEXISBTLONKLZ-YEVCCTSCSA-N
MW314.43 g/mol
LogP4.78
Rot. Bonds1

About (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one

(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one (PubChem CID 162401116) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one.

Molecular Properties

Compound Name(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one
PubChem CID162401116
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one
SMILESCC#CC(C)(C)[C@@]12C/C=C\C[C@]3(C)CCCC=C3[C@@H]1OC(=O)O2
InChIInChI=1S/C20H26O3/c1-5-11-18(2,3)20-14-9-8-13-19(4)12-7-6-10-15(19)16(20)22-17(21)23-20/h8-10,16H,6-7,12-14H2,1-4H3/b9-8-/t16-,19-,20+/m0/s1
InChIKeyXWEXISBTLONKLZ-YEVCCTSCSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one with MolForge

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Related Compounds

(2S,5S)-2-tert-butyl-2-methyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
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CID 102151779
(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione
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3a-methyl-3,4,5,6-tetrahydro-1H-indol-2-one
CID 11182698
4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile
CID 134357140
1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
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2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 10608514
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 146847241
(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 121224258
2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol
CID 102058048
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one
CID 102096032

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one?
The IUPAC name of (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one (CID 162401116) is (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one.
What is the SMILES notation for (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one?
The canonical SMILES for (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one is CC#CC(C)(C)[C@@]12C/C=C\C[C@]3(C)CCCC=C3[C@@H]1OC(=O)O2.
What is the InChIKey of (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one?
The InChIKey is XWEXISBTLONKLZ-YEVCCTSCSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-11-18(2,3)20-14-9-8-13-19(4)12-7-6-10-15(19)16(20)22-17(21)23-20/h8-10,16H,6-7,12-14H2,1-4H3/b9-8-/t16-,19-,20+/m0/s1.
What are the key properties of (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one?
(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one has a molecular weight of 314.43 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one is sourced from PubChem (CID 162401116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).