[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate

C26H38O6 — CID 53462988

IUPAC[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
SMILESCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C
InChIInChI=1S/C26H38O6/c1-6-7-8-9-20(28)32-25-12-16(3)26(31)18(21(25)23(25,4)5)11-17(14-27)13-24(30)19(26)10-15(2)22(24)29/h10-11,16,18-19,21,27,30-31H,6-9,12-14H2,1-5H3
InChIKeyIMCDKLIANBMDTE-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.09
Rot. Bonds6

About [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate

[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate (PubChem CID 53462988) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate.

Molecular Properties

Compound Name[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
PubChem CID53462988
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
SMILESCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C
InChIInChI=1S/C26H38O6/c1-6-7-8-9-20(28)32-25-12-16(3)26(31)18(21(25)23(25,4)5)11-17(14-27)13-24(30)19(26)10-15(2)22(24)29/h10-11,16,18-19,21,27,30-31H,6-9,12-14H2,1-5H3
InChIKeyIMCDKLIANBMDTE-UHFFFAOYSA-N
XLogP3.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
CID 98051768
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 25017864
[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 162884588
[(1R,2S,6R,10S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 123232701
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-phenylpropanoate
CID 50903190
[(6R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (Z)-2-methylbut-2-enoate
CID 5388160
[(1S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 146262747
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
CID 21117981
[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate
CID 134525140
[(1S,2S,6R,10S,11S,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 177489724
[(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
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;N'-hydroxy-N-phenyloctanediamide
CID 176515017

Frequently Asked Questions

What is the IUPAC name of [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate?
The IUPAC name of [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate (CID 53462988) is [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate.
What is the SMILES notation for [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate?
The canonical SMILES for [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate is CCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C.
What is the InChIKey of [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate?
The InChIKey is IMCDKLIANBMDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-6-7-8-9-20(28)32-25-12-16(3)26(31)18(21(25)23(25,4)5)11-17(14-27)13-24(30)19(26)10-15(2)22(24)29/h10-11,16,18-19,21,27,30-31H,6-9,12-14H2,1-5H3.
What are the key properties of [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate?
[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate has a molecular weight of 446.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate is sourced from PubChem (CID 53462988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).