(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene

C17H30O3 — CID 58743211

IUPAC(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene
SMILESC[C@@H]1[C@@H](C)[C@H](C)O[C@@H]2COCCC/C=C\CCCO[C@@H]12
InChIInChI=1S/C17H30O3/c1-13-14(2)17-16(20-15(13)3)12-18-10-8-6-4-5-7-9-11-19-17/h4-5,13-17H,6-12H2,1-3H3/b5-4-/t13-,14-,15+,16-,17+/m1/s1
InChIKeyMNWGZFOHNVVJTM-NTYMASANSA-N
MW282.42 g/mol
LogP3.58
Rot. Bonds

About (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene

(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene (PubChem CID 58743211) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene.

Molecular Properties

Compound Name(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene
PubChem CID58743211
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene
SMILESC[C@@H]1[C@@H](C)[C@H](C)O[C@@H]2COCCC/C=C\CCCO[C@@H]12
InChIInChI=1S/C17H30O3/c1-13-14(2)17-16(20-15(13)3)12-18-10-8-6-4-5-7-9-11-19-17/h4-5,13-17H,6-12H2,1-3H3/b5-4-/t13-,14-,15+,16-,17+/m1/s1
InChIKeyMNWGZFOHNVVJTM-NTYMASANSA-N
XLogP3.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene?
The IUPAC name of (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene (CID 58743211) is (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene.
What is the SMILES notation for (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene?
The canonical SMILES for (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene is C[C@@H]1[C@@H](C)[C@H](C)O[C@@H]2COCCC/C=C\CCCO[C@@H]12.
What is the InChIKey of (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene?
The InChIKey is MNWGZFOHNVVJTM-NTYMASANSA-N. The full InChI is InChI=1S/C17H30O3/c1-13-14(2)17-16(20-15(13)3)12-18-10-8-6-4-5-7-9-11-19-17/h4-5,13-17H,6-12H2,1-3H3/b5-4-/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene?
(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene has a molecular weight of 282.42 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene is sourced from PubChem (CID 58743211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).