(1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

C17H24O4 — CID 170990190

IUPAC(1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/C=C/[C@]12OC[C@H](CC)[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C17H24O4/c1-3-5-6-7-8-9-17-15-14(13(4-2)10-20-17)19-11-16(15,18)12-21-17/h3,5-9,13-15,18H,4,10-12H2,1-2H3/b5-3+,7-6+,9-8+/t13-,14-,15+,16-,17-/m0/s1
InChIKeyMWRUBDZTDYBYFR-JYSVFMOVSA-N
MW292.37 g/mol
LogP2.20
Rot. Bonds4

About (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

(1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 170990190) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.

Molecular Properties

Compound Name(1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID170990190
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/C=C/[C@]12OC[C@H](CC)[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C17H24O4/c1-3-5-6-7-8-9-17-15-14(13(4-2)10-20-17)19-11-16(15,18)12-21-17/h3,5-9,13-15,18H,4,10-12H2,1-2H3/b5-3+,7-6+,9-8+/t13-,14-,15+,16-,17-/m0/s1
InChIKeyMWRUBDZTDYBYFR-JYSVFMOVSA-N
XLogP2.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The IUPAC name of (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 170990190) is (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.
What is the SMILES notation for (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The canonical SMILES for (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is C/C=C/C=C/C=C/[C@]12OC[C@H](CC)[C@@H]3OC[C@](O)(CO1)[C@@H]32.
What is the InChIKey of (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is MWRUBDZTDYBYFR-JYSVFMOVSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-6-7-8-9-17-15-14(13(4-2)10-20-17)19-11-16(15,18)12-21-17/h3,5-9,13-15,18H,4,10-12H2,1-2H3/b5-3+,7-6+,9-8+/t13-,14-,15+,16-,17-/m0/s1.
What are the key properties of (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 292.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,10S,11R)-10-ethyl-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 170990190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).