(2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one

C33H52O6 — CID 137357945

IUPAC(2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC1=C(O)[C@@H](CC(O)O)OC1=O
InChIInChI=1S/C33H52O6/c1-24(2)13-9-16-27(5)19-10-17-25(3)14-7-8-15-26(4)18-11-20-28(6)21-12-22-38-32-31(36)29(23-30(34)35)39-33(32)37/h13-15,19-20,29-30,34-36H,7-12,16-18,21-23H2,1-6H3/b25-14+,26-15+,27-19+,28-20+/t29-/m1/s1
InChIKeyDDXGOXDOZJYXQR-SECOHXRXSA-N
MW544.77 g/mol
LogP8.05
Rot. Bonds19

About (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one

(2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one (PubChem CID 137357945) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one
PubChem CID137357945
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name(2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC1=C(O)[C@@H](CC(O)O)OC1=O
InChIInChI=1S/C33H52O6/c1-24(2)13-9-16-27(5)19-10-17-25(3)14-7-8-15-26(4)18-11-20-28(6)21-12-22-38-32-31(36)29(23-30(34)35)39-33(32)37/h13-15,19-20,29-30,34-36H,7-12,16-18,21-23H2,1-6H3/b25-14+,26-15+,27-19+,28-20+/t29-/m1/s1
InChIKeyDDXGOXDOZJYXQR-SECOHXRXSA-N
XLogP8.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one with MolForge

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Related Compounds

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one
CID 154072225
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-4-methyl-2H-furan-5-one
CID 69099244
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-methyloxaziridine
CID 20839770
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
CID 69099050
5,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenoxycyclopropane
CID 57232099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one?
The IUPAC name of (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one (CID 137357945) is (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one?
The canonical SMILES for (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC1=C(O)[C@@H](CC(O)O)OC1=O.
What is the InChIKey of (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one?
The InChIKey is DDXGOXDOZJYXQR-SECOHXRXSA-N. The full InChI is InChI=1S/C33H52O6/c1-24(2)13-9-16-27(5)19-10-17-25(3)14-7-8-15-26(4)18-11-20-28(6)21-12-22-38-32-31(36)29(23-30(34)35)39-33(32)37/h13-15,19-20,29-30,34-36H,7-12,16-18,21-23H2,1-6H3/b25-14+,26-15+,27-19+,28-20+/t29-/m1/s1.
What are the key properties of (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one?
(2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one has a molecular weight of 544.77 g/mol, XLogP of 8.05, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dihydroxyethyl)-3-hydroxy-4-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy]-2H-furan-5-one is sourced from PubChem (CID 137357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).