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

C17H24O4 — CID 170990191

IUPAC(1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESCC=CC=CC=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/t13-,14+,15-,16+,17+/m0/s1
InChIKeyMWRUBDZTDYBYFR-DMRKSPOLSA-N
MW292.37 g/mol
LogP2.20
Rot. Bonds4

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

(1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 170990191) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.

Molecular Properties

Compound Name(1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID170990191
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESCC=CC=CC=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/t13-,14+,15-,16+,17+/m0/s1
InChIKeyMWRUBDZTDYBYFR-DMRKSPOLSA-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 (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The IUPAC name of (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 170990191) is (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.
What is the SMILES notation for (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The canonical SMILES for (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is CC=CC=CC=C[C@@]12OC[C@H](CC)[C@H]3OC[C@@](O)(CO1)[C@H]32.
What is the InChIKey of (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is MWRUBDZTDYBYFR-DMRKSPOLSA-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/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1R,4R,7R,10S,11S)-10-ethyl-7-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 (1R,4R,7R,10S,11S)-10-ethyl-7-hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 170990191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).