16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid

C23H42O6 — CID 162822049

IUPAC16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
SMILESCC(CCCCCCCCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C23H42O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h14,16,18-21,23-25H,3-13,15,17H2,1-2H3,(H,26,27)
InChIKeyXUIDIXMFLJXJDI-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.57
Rot. Bonds16

About 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid

16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid (PubChem CID 162822049) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid.

Molecular Properties

Compound Name16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
PubChem CID162822049
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
SMILESCC(CCCCCCCCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C23H42O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h14,16,18-21,23-25H,3-13,15,17H2,1-2H3,(H,26,27)
InChIKeyXUIDIXMFLJXJDI-UHFFFAOYSA-N
XLogP4.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
CID 159084045
(E,8R)-8-[(2R,3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 90448381
(E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155735475
(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
CID 167492292
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid?
The IUPAC name of 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid (CID 162822049) is 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid.
What is the SMILES notation for 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid?
The canonical SMILES for 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid is CC(CCCCCCCCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O.
What is the InChIKey of 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid?
The InChIKey is XUIDIXMFLJXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h14,16,18-21,23-25H,3-13,15,17H2,1-2H3,(H,26,27).
What are the key properties of 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid?
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid has a molecular weight of 414.58 g/mol, XLogP of 4.57, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid is sourced from PubChem (CID 162822049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).