[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate

C30H38O6 — CID 25243535

IUPAC[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate
SMILESCC(=O)OC1=C2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C[C@@H](C=C(C)C)C(=C(OC(C)=O)C2=O)C1=O
InChIInChI=1S/C30H38O6/c1-18(2)16-24-17-21(5)13-9-11-19(3)10-8-12-20(4)14-15-25-27(33)30(36-23(7)32)26(24)28(34)29(25)35-22(6)31/h10,13-14,16,24H,8-9,11-12,15,17H2,1-7H3/b19-10+,20-14+,21-13+/t24-/m1/s1
InChIKeyGIUXIIMRVVEULZ-JDIMLGGSSA-N
MW494.63 g/mol
LogP6.55
Rot. Bonds3

About [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate

[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate (PubChem CID 25243535) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate.

Molecular Properties

Compound Name[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate
PubChem CID25243535
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate
SMILESCC(=O)OC1=C2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C[C@@H](C=C(C)C)C(=C(OC(C)=O)C2=O)C1=O
InChIInChI=1S/C30H38O6/c1-18(2)16-24-17-21(5)13-9-11-19(3)10-8-12-20(4)14-15-25-27(33)30(36-23(7)32)26(24)28(34)29(25)35-22(6)31/h10,13-14,16,24H,8-9,11-12,15,17H2,1-7H3/b19-10+,20-14+,21-13+/t24-/m1/s1
InChIKeyGIUXIIMRVVEULZ-JDIMLGGSSA-N
XLogP6.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate?
The IUPAC name of [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate (CID 25243535) is [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate.
What is the SMILES notation for [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate?
The canonical SMILES for [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate is CC(=O)OC1=C2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C[C@@H](C=C(C)C)C(=C(OC(C)=O)C2=O)C1=O.
What is the InChIKey of [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate?
The InChIKey is GIUXIIMRVVEULZ-JDIMLGGSSA-N. The full InChI is InChI=1S/C30H38O6/c1-18(2)16-24-17-21(5)13-9-11-19(3)10-8-12-20(4)14-15-25-27(33)30(36-23(7)32)26(24)28(34)29(25)35-22(6)31/h10,13-14,16,24H,8-9,11-12,15,17H2,1-7H3/b19-10+,20-14+,21-13+/t24-/m1/s1.
What are the key properties of [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate?
[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate has a molecular weight of 494.63 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate is sourced from PubChem (CID 25243535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).