hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C36H60O8 — CID 174345355

IUPAChexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@]3(O)[C@H](C)[C@@H](O)[C@@]4(O)[C@@H]([C@@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H28O6.C16H32O2/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3;2-15H2,1H3,(H,17,18)/t10-,12+,13-,14+,16-,18+,19+,20+;/m1./s1
InChIKeyWCMPHZBRAPEIPQ-RZIMBAQCSA-N
MW620.87 g/mol
LogP5.48
Rot. Bonds15

About hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 174345355) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Namehexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID174345355
Molecular FormulaC36H60O8
Molecular Weight620.87 g/mol
Exact Mass620.43
IUPAC Namehexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@]3(O)[C@H](C)[C@@H](O)[C@@]4(O)[C@@H]([C@@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H28O6.C16H32O2/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3;2-15H2,1H3,(H,17,18)/t10-,12+,13-,14+,16-,18+,19+,20+;/m1./s1
InChIKeyWCMPHZBRAPEIPQ-RZIMBAQCSA-N
XLogP5.48
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one with MolForge

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Related Compounds

ethyl octadecanoate;(1R,2S,6S,10S,11R,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 146171789
acetyl decanoate;(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 88640876
(1S,2R,6S,10R,11S,13R,14R,15S)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 162948509
tetradecyl acetate;(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 66592486
tetradecyl acetate;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174447506
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
CID 22845795
benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 56843095
tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate
CID 173339295
3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid
CID 173035088
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate
CID 123513744
14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid
CID 89251675
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 18392137

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 174345355) is hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is CC1=C[C@H]2[C@]3(O)[C@H](C)[C@@H](O)[C@@]4(O)[C@@H]([C@@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is WCMPHZBRAPEIPQ-RZIMBAQCSA-N. The full InChI is InChI=1S/C20H28O6.C16H32O2/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3;2-15H2,1H3,(H,17,18)/t10-,12+,13-,14+,16-,18+,19+,20+;/m1./s1.
What are the key properties of hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 620.87 g/mol, XLogP of 5.48, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 174345355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).