[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate

C30H38O6 — CID 155569189

IUPAC[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate
SMILESCC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)Cc3ccccc3)[C@@H]1/C=C(/CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIInChI=1S/C30H38O6/c1-18-13-24-23(29(24,4)5)12-11-22(17-31)14-25-27(35-26(33)15-21-9-7-6-8-10-21)19(2)16-30(25,28(18)34)36-20(3)32/h6-10,13-14,19,23-25,27,31H,11-12,15-17H2,1-5H3/b18-13+,22-14+/t19-,23-,24+,25-,27-,30+/m0/s1
InChIKeyVBNBFKLESBQURY-BEJADBNPSA-N
MW494.63 g/mol
LogP4.60
Rot. Bonds5

About [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate

[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate (PubChem CID 155569189) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate
PubChem CID155569189
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate
SMILESCC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)Cc3ccccc3)[C@@H]1/C=C(/CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIInChI=1S/C30H38O6/c1-18-13-24-23(29(24,4)5)12-11-22(17-31)14-25-27(35-26(33)15-21-9-7-6-8-10-21)19(2)16-30(25,28(18)34)36-20(3)32/h6-10,13-14,19,23-25,27,31H,11-12,15-17H2,1-5H3/b18-13+,22-14+/t19-,23-,24+,25-,27-,30+/m0/s1
InChIKeyVBNBFKLESBQURY-BEJADBNPSA-N
XLogP4.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate?
The IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate (CID 155569189) is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate.
What is the SMILES notation for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate?
The canonical SMILES for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate is CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)Cc3ccccc3)[C@@H]1/C=C(/CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C.
What is the InChIKey of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate?
The InChIKey is VBNBFKLESBQURY-BEJADBNPSA-N. The full InChI is InChI=1S/C30H38O6/c1-18-13-24-23(29(24,4)5)12-11-22(17-31)14-25-27(35-26(33)15-21-9-7-6-8-10-21)19(2)16-30(25,28(18)34)36-20(3)32/h6-10,13-14,19,23-25,27,31H,11-12,15-17H2,1-5H3/b18-13+,22-14+/t19-,23-,24+,25-,27-,30+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate?
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate has a molecular weight of 494.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate is sourced from PubChem (CID 155569189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).