[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

C22H28O7 — CID 10621237

IUPAC[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILESCC(=O)O[C@@]12C(=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C22H28O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,23,27-28H,8-9H2,1-5H3/t11-,14+,15-,16-,20-,21-,22-/m1/s1
InChIKeyYNLFTDMYXWCBMF-YKPMUSGZSA-N
MW404.46 g/mol
LogP0.71
Rot. Bonds2

About [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate (PubChem CID 10621237) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
PubChem CID10621237
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILESCC(=O)O[C@@]12C(=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C22H28O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,23,27-28H,8-9H2,1-5H3/t11-,14+,15-,16-,20-,21-,22-/m1/s1
InChIKeyYNLFTDMYXWCBMF-YKPMUSGZSA-N
XLogP0.71
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate with MolForge

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Related Compounds

[(1S,2R,6R,10R,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] acetate
CID 162926500
[(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
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 98943036
2-[[(1S,2S,6R,10S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-2-oxoacetic acid
CID 10972843
[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 71694441
[(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-9-methoxy-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate
CID 142484168
[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate
CID 138612313
(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
[(1S,2S,6R,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 6612758
[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 133126529
[(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,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecoxy-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 20613010

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate (CID 10621237) is [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate is CC(=O)O[C@@]12C(=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The InChIKey is YNLFTDMYXWCBMF-YKPMUSGZSA-N. The full InChI is InChI=1S/C22H28O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,23,27-28H,8-9H2,1-5H3/t11-,14+,15-,16-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate has a molecular weight of 404.46 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate is sourced from PubChem (CID 10621237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).