(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one

C50H86O6 — CID 6712595

IUPAC(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.CCCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H44O3.C25H42O3/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-9,12-21H2,1-2H3;3,22-24,26H,1,4-9,12-21H2,2H3/t2*22-,23+,24+/m11/s1
InChIKeyDNVVWEWPTHBTDD-GJGXDWQFSA-N
MW783.23 g/mol
LogP12.90
Rot. Bonds32

About (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one

(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one (PubChem CID 6712595) has the molecular formula C50H86O6 and a molecular weight of 783.23 g/mol. Its IUPAC name is (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
PubChem CID6712595
Molecular FormulaC50H86O6
Molecular Weight783.23 g/mol
Exact Mass782.64
IUPAC Name(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.CCCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H44O3.C25H42O3/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-9,12-21H2,1-2H3;3,22-24,26H,1,4-9,12-21H2,2H3/t2*22-,23+,24+/m11/s1
InChIKeyDNVVWEWPTHBTDD-GJGXDWQFSA-N
XLogP12.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.23
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one with MolForge

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Related Compounds

(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
CID 85382743
3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one
CID 86656473
(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
CID 102003035
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadecane;octadec-1-ene
CID 162018238

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one (CID 6712595) is (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one is C=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.CCCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one?
The InChIKey is DNVVWEWPTHBTDD-GJGXDWQFSA-N. The full InChI is InChI=1S/C25H44O3.C25H42O3/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-9,12-21H2,1-2H3;3,22-24,26H,1,4-9,12-21H2,2H3/t2*22-,23+,24+/m11/s1.
What are the key properties of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one?
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one has a molecular weight of 783.23 g/mol, XLogP of 12.90, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one is sourced from PubChem (CID 6712595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).