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

C25H34O6 — CID 129082876

IUPAC[(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILESCC(=O)C[C@@]12[C@H](OC(C)=O)C(C)C3[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C25H34O6/c1-12-7-18-19-14(3)22(31-15(4)28)24(9-13(2)27)20(23(24,5)6)17(19)8-16(11-26)10-25(18,30)21(12)29/h7-8,14,17-20,22,26,30H,9-11H2,1-6H3/t14?,17-,18+,19?,20-,22-,24+,25-/m1/s1
InChIKeyCSCUWWKBLBLMDH-FZWSDCOESA-N
MW430.54 g/mol
LogP2.62
Rot. Bonds4

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

[(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate (PubChem CID 129082876) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate.

Molecular Properties

Compound Name[(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
PubChem CID129082876
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILESCC(=O)C[C@@]12[C@H](OC(C)=O)C(C)C3[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C25H34O6/c1-12-7-18-19-14(3)22(31-15(4)28)24(9-13(2)27)20(23(24,5)6)17(19)8-16(11-26)10-25(18,30)21(12)29/h7-8,14,17-20,22,26,30H,9-11H2,1-6H3/t14?,17-,18+,19?,20-,22-,24+,25-/m1/s1
InChIKeyCSCUWWKBLBLMDH-FZWSDCOESA-N
XLogP2.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-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 [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The IUPAC name of [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate (CID 129082876) is [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate.
What is the SMILES notation for [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The canonical SMILES for [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate is CC(=O)C[C@@]12[C@H](OC(C)=O)C(C)C3[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 [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
The InChIKey is CSCUWWKBLBLMDH-FZWSDCOESA-N. The full InChI is InChI=1S/C25H34O6/c1-12-7-18-19-14(3)22(31-15(4)28)24(9-13(2)27)20(23(24,5)6)17(19)8-16(11-26)10-25(18,30)21(12)29/h7-8,14,17-20,22,26,30H,9-11H2,1-6H3/t14?,17-,18+,19?,20-,22-,24+,25-/m1/s1.
What are the key properties of [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate?
[(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate has a molecular weight of 430.54 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate is sourced from PubChem (CID 129082876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).