(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene

C32H46O2 — CID 101084303

IUPAC(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene
SMILESCCCCCCCC1OC1CC#CC#CC1=CCC2CC/C(C)=C\C3C(CCC2(C)O1)C3(C)C
InChIInChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-
InChIKeyVJQQQMJLGGRJCG-VHXPQNKSSA-N
MW462.72 g/mol
LogP7.98
Rot. Bonds7

About (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene (PubChem CID 101084303) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene.

Molecular Properties

Compound Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene
PubChem CID101084303
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene
SMILESCCCCCCCC1OC1CC#CC#CC1=CCC2CC/C(C)=C\C3C(CCC2(C)O1)C3(C)C
InChIInChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-
InChIKeyVJQQQMJLGGRJCG-VHXPQNKSSA-N
XLogP7.98
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene with MolForge

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Related Compounds

Ginsenoyne L
CID 72798624
Ginsenoyne M
CID 101084302
2,5-Dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
CID 73319130
(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
CID 163033124
(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
CID 16744478
(1S,2S,5Z,9R,10S)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
CID 163033123
(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
CID 16744476
14-[5-(3-Heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene
CID 73805043
(1S,4R,7S,11R)-14-[5-[(2R,3S)-3-heptyloxiran-2-yl]penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene
CID 11317189
(1S,4R,7R,11R)-14-[5-[(2S,3R)-3-heptyloxiran-2-yl]penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene
CID 21581514
(1S,7Z,11R)-14-[5-[(2S,3R)-3-heptyloxiran-2-yl]penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene
CID 21581515
(1S,4R,6S,7E,11R)-14-[5-[(2S,3R)-3-heptyloxiran-2-yl]penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene
CID 21581516

Frequently Asked Questions

What is the IUPAC name of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene?
The IUPAC name of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene (CID 101084303) is (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene.
What is the SMILES notation for (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene?
The canonical SMILES for (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene is CCCCCCCC1OC1CC#CC#CC1=CCC2CC/C(C)=C\C3C(CCC2(C)O1)C3(C)C.
What is the InChIKey of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene?
The InChIKey is VJQQQMJLGGRJCG-VHXPQNKSSA-N. The full InChI is InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-.
What are the key properties of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene?
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene has a molecular weight of 462.72 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene is sourced from PubChem (CID 101084303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).