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

C30H46O5 — CID 71719803

IUPAC[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=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(C)=C/[C@@H]12)C3(C)C
InChIInChI=1S/C30H46O5/c1-9-11-12-22(10-2)28(33)34-26-20(5)17-30(35-21(6)31)25(26)15-18(3)13-14-23-24(29(23,7)8)16-19(4)27(30)32/h15-16,20,22-26H,9-14,17H2,1-8H3/b18-15+,19-16+/t20-,22?,23-,24+,25-,26-,30+/m0/s1
InChIKeyKWZBHABSDSFOLH-SXMRNDGWSA-N
MW486.69 g/mol
LogP6.60
Rot. Bonds7

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

[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate (PubChem CID 71719803) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate
PubChem CID71719803
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=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(C)=C/[C@@H]12)C3(C)C
InChIInChI=1S/C30H46O5/c1-9-11-12-22(10-2)28(33)34-26-20(5)17-30(35-21(6)31)25(26)15-18(3)13-14-23-24(29(23,7)8)16-19(4)27(30)32/h15-16,20,22-26H,9-14,17H2,1-8H3/b18-15+,19-16+/t20-,22?,23-,24+,25-,26-,30+/m0/s1
InChIKeyKWZBHABSDSFOLH-SXMRNDGWSA-N
XLogP6.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate 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-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate?
The IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate (CID 71719803) is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate.
What is the SMILES notation for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate?
The canonical SMILES for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate is CCCCC(CC)C(=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(C)=C/[C@@H]12)C3(C)C.
What is the InChIKey of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate?
The InChIKey is KWZBHABSDSFOLH-SXMRNDGWSA-N. The full InChI is InChI=1S/C30H46O5/c1-9-11-12-22(10-2)28(33)34-26-20(5)17-30(35-21(6)31)25(26)15-18(3)13-14-23-24(29(23,7)8)16-19(4)27(30)32/h15-16,20,22-26H,9-14,17H2,1-8H3/b18-15+,19-16+/t20-,22?,23-,24+,25-,26-,30+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate?
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate has a molecular weight of 486.69 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-ethylhexanoate is sourced from PubChem (CID 71719803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).