(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

C32H46O2 — CID 11317189

IUPAC(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
SMILESC=C1CC[C@@H]2CC=C(C#CC#CC[C@H]3O[C@H]3CCCCCCC)O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(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)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3/t25-,27-,28-,29+,30-,32+/m1/s1
InChIKeyYYGGQNGAVIATMP-NKWSEXFJSA-N
MW462.72 g/mol
LogP7.98
Rot. Bonds7

About (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

(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 (PubChem CID 11317189) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11317189
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(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
SMILESC=C1CC[C@@H]2CC=C(C#CC#CC[C@H]3O[C@H]3CCCCCCC)O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(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)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3/t25-,27-,28-,29+,30-,32+/m1/s1
InChIKeyYYGGQNGAVIATMP-NKWSEXFJSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@H]2CC=C(C#CC#CC[C@H]3O[C@H]3CCCCCCC)O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (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?
The InChIKey is YYGGQNGAVIATMP-NKWSEXFJSA-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)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3/t25-,27-,28-,29+,30-,32+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 11317189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).