(13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene

C29H34O6 — CID 177498913

IUPAC(13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene
SMILESCOc1c2cccc1COC[C@H](c1ccccc1)OCCOCCOC(c1ccccc1)COC2
InChIInChI=1S/C29H34O6/c1-30-29-25-13-8-14-26(29)20-33-22-28(24-11-6-3-7-12-24)35-18-16-31-15-17-34-27(21-32-19-25)23-9-4-2-5-10-23/h2-14,27-28H,15-22H2,1H3/t27-,28?/m1/s1
InChIKeyYRUSTZHLEMPFGH-QXPUDEPPSA-N
MW478.59 g/mol
LogP5.27
Rot. Bonds3

About (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene

(13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene (PubChem CID 177498913) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene.

Molecular Properties

Compound Name(13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene
PubChem CID177498913
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name(13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene
SMILESCOc1c2cccc1COC[C@H](c1ccccc1)OCCOCCOC(c1ccccc1)COC2
InChIInChI=1S/C29H34O6/c1-30-29-25-13-8-14-26(29)20-33-22-28(24-11-6-3-7-12-24)35-18-16-31-15-17-34-27(21-32-19-25)23-9-4-2-5-10-23/h2-14,27-28H,15-22H2,1H3/t27-,28?/m1/s1
InChIKeyYRUSTZHLEMPFGH-QXPUDEPPSA-N
XLogP5.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene?
The IUPAC name of (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene (CID 177498913) is (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene.
What is the SMILES notation for (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene?
The canonical SMILES for (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene is COc1c2cccc1COC[C@H](c1ccccc1)OCCOCCOC(c1ccccc1)COC2.
What is the InChIKey of (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene?
The InChIKey is YRUSTZHLEMPFGH-QXPUDEPPSA-N. The full InChI is InChI=1S/C29H34O6/c1-30-29-25-13-8-14-26(29)20-33-22-28(24-11-6-3-7-12-24)35-18-16-31-15-17-34-27(21-32-19-25)23-9-4-2-5-10-23/h2-14,27-28H,15-22H2,1H3/t27-,28?/m1/s1.
What are the key properties of (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene?
(13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene has a molecular weight of 478.59 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene is sourced from PubChem (CID 177498913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).