(5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

C30H34O6 — CID 89040358

IUPAC(5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
SMILESC#Cc1cc2c(O)c(c1)COC[C@H](C1C=CC=CC1)OCCOCCO[C@@H](c1ccccc1)COC2
InChIInChI=1S/C30H34O6/c1-2-23-17-26-19-33-21-28(24-9-5-3-6-10-24)35-15-13-32-14-16-36-29(25-11-7-4-8-12-25)22-34-20-27(18-23)30(26)31/h1,3-11,17-18,25,28-29,31H,12-16,19-22H2/t25?,28-,29-/m1/s1
InChIKeyLRZCLKGIWFZHSB-YLOCQQLVSA-N
MW490.60 g/mol
LogP4.71
Rot. Bonds2

About (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

(5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol (PubChem CID 89040358) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol.

Molecular Properties

Compound Name(5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
PubChem CID89040358
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name(5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
SMILESC#Cc1cc2c(O)c(c1)COC[C@H](C1C=CC=CC1)OCCOCCO[C@@H](c1ccccc1)COC2
InChIInChI=1S/C30H34O6/c1-2-23-17-26-19-33-21-28(24-9-5-3-6-10-24)35-15-13-32-14-16-36-29(25-11-7-4-8-12-25)22-34-20-27(18-23)30(26)31/h1,3-11,17-18,25,28-29,31H,12-16,19-22H2/t25?,28-,29-/m1/s1
InChIKeyLRZCLKGIWFZHSB-YLOCQQLVSA-N
XLogP4.71
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The IUPAC name of (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol (CID 89040358) is (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol.
What is the SMILES notation for (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The canonical SMILES for (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol is C#Cc1cc2c(O)c(c1)COC[C@H](C1C=CC=CC1)OCCOCCO[C@@H](c1ccccc1)COC2.
What is the InChIKey of (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The InChIKey is LRZCLKGIWFZHSB-YLOCQQLVSA-N. The full InChI is InChI=1S/C30H34O6/c1-2-23-17-26-19-33-21-28(24-9-5-3-6-10-24)35-15-13-32-14-16-36-29(25-11-7-4-8-12-25)22-34-20-27(18-23)30(26)31/h1,3-11,17-18,25,28-29,31H,12-16,19-22H2/t25?,28-,29-/m1/s1.
What are the key properties of (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
(5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol has a molecular weight of 490.60 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13S)-5-cyclohexa-2,4-dien-1-yl-19-ethynyl-13-phenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol is sourced from PubChem (CID 89040358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).