(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol

C34H26O6 — CID 56600059

IUPAC(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol
SMILESO[C@@H]1CO[C@@H](C#CC#CC#CC#CC#CC#C[C@@H]2OC[C@@H](O)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H26O6/c35-29-25-37-31(33(29)39-23-27-17-11-9-12-18-27)21-15-7-5-3-1-2-4-6-8-16-22-32-34(30(36)26-38-32)40-24-28-19-13-10-14-20-28/h9-14,17-20,29-36H,23-26H2/t29-,30-,31+,32+,33+,34+/m1/s1
InChIKeyYLACFDNJRYSXFO-ZRBWWFCKSA-N
MW530.58 g/mol
LogP1.70
Rot. Bonds6

About (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol

(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol (PubChem CID 56600059) has the molecular formula C34H26O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol
PubChem CID56600059
Molecular FormulaC34H26O6
Molecular Weight530.58 g/mol
Exact Mass530.17
IUPAC Name(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol
SMILESO[C@@H]1CO[C@@H](C#CC#CC#CC#CC#CC#C[C@@H]2OC[C@@H](O)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H26O6/c35-29-25-37-31(33(29)39-23-27-17-11-9-12-18-27)21-15-7-5-3-1-2-4-6-8-16-22-32-34(30(36)26-38-32)40-24-28-19-13-10-14-20-28/h9-14,17-20,29-36H,23-26H2/t29-,30-,31+,32+,33+,34+/m1/s1
InChIKeyYLACFDNJRYSXFO-ZRBWWFCKSA-N
XLogP1.70
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 51.70
H-Bond Donors ≤ 52
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 (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol (CID 56600059) is (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol is O[C@@H]1CO[C@@H](C#CC#CC#CC#CC#CC#C[C@@H]2OC[C@@H](O)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol?
The InChIKey is YLACFDNJRYSXFO-ZRBWWFCKSA-N. The full InChI is InChI=1S/C34H26O6/c35-29-25-37-31(33(29)39-23-27-17-11-9-12-18-27)21-15-7-5-3-1-2-4-6-8-16-22-32-34(30(36)26-38-32)40-24-28-19-13-10-14-20-28/h9-14,17-20,29-36H,23-26H2/t29-,30-,31+,32+,33+,34+/m1/s1.
What are the key properties of (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol?
(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol has a molecular weight of 530.58 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 56600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).