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

C30H44O7 — CID 10006772

IUPAC[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(COC(C)=O)=C/[C@@H]12)C3(C)C
InChIInChI=1S/C30H44O7/c1-8-9-10-11-26(33)36-27-19(3)16-30(37-21(5)32)25(27)15-22(17-35-20(4)31)12-13-23-24(29(23,6)7)14-18(2)28(30)34/h14-15,19,23-25,27H,8-13,16-17H2,1-7H3/b18-14+,22-15-/t19-,23-,24+,25-,27-,30+/m0/s1
InChIKeyLVHGDNSXSOKXTG-BAVJBBMESA-N
MW516.68 g/mol
LogP5.51
Rot. Bonds8

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

[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate (PubChem CID 10006772) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate
PubChem CID10006772
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(COC(C)=O)=C/[C@@H]12)C3(C)C
InChIInChI=1S/C30H44O7/c1-8-9-10-11-26(33)36-27-19(3)16-30(37-21(5)32)25(27)15-22(17-35-20(4)31)12-13-23-24(29(23,6)7)14-18(2)28(30)34/h14-15,19,23-25,27H,8-13,16-17H2,1-7H3/b18-14+,22-15-/t19-,23-,24+,25-,27-,30+/m0/s1
InChIKeyLVHGDNSXSOKXTG-BAVJBBMESA-N
XLogP5.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate?
The IUPAC name of [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate (CID 10006772) is [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate.
What is the SMILES notation for [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate?
The canonical SMILES for [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate is CCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(COC(C)=O)=C/[C@@H]12)C3(C)C.
What is the InChIKey of [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate?
The InChIKey is LVHGDNSXSOKXTG-BAVJBBMESA-N. The full InChI is InChI=1S/C30H44O7/c1-8-9-10-11-26(33)36-27-19(3)16-30(37-21(5)32)25(27)15-22(17-35-20(4)31)12-13-23-24(29(23,6)7)14-18(2)28(30)34/h14-15,19,23-25,27H,8-13,16-17H2,1-7H3/b18-14+,22-15-/t19-,23-,24+,25-,27-,30+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate?
[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate has a molecular weight of 516.68 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate is sourced from PubChem (CID 10006772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).