[(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

C21H30O6 — CID 129146388

IUPAC[(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILESCC(=O)O[C@@]12CC[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/C21H30O6/c1-11-7-15-19(25)5-6-21(27-12(2)23)16(18(21,3)4)14(19)8-13(10-22)9-20(15,26)17(11)24/h7-8,14-17,22,24-26H,5-6,9-10H2,1-4H3/t14-,15-,16+,17?,19+,20+,21-/m0/s1
InChIKeyGRNLXGPDYNVFGE-UOOVKGKGSA-N
MW378.47 g/mol
LogP1.08
Rot. Bonds2

About [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

[(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate (PubChem CID 129146388) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
PubChem CID129146388
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILESCC(=O)O[C@@]12CC[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/C21H30O6/c1-11-7-15-19(25)5-6-21(27-12(2)23)16(18(21,3)4)14(19)8-13(10-22)9-20(15,26)17(11)24/h7-8,14-17,22,24-26H,5-6,9-10H2,1-4H3/t14-,15-,16+,17?,19+,20+,21-/m0/s1
InChIKeyGRNLXGPDYNVFGE-UOOVKGKGSA-N
XLogP1.08
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate (CID 129146388) is [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-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)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate is CC(=O)O[C@@]12CC[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)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The InChIKey is GRNLXGPDYNVFGE-UOOVKGKGSA-N. The full InChI is InChI=1S/C21H30O6/c1-11-7-15-19(25)5-6-21(27-12(2)23)16(18(21,3)4)14(19)8-13(10-22)9-20(15,26)17(11)24/h7-8,14-17,22,24-26H,5-6,9-10H2,1-4H3/t14-,15-,16+,17?,19+,20+,21-/m0/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
[(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate has a molecular weight of 378.47 g/mol, XLogP of 1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S)-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate is sourced from PubChem (CID 129146388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).