[(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate

C29H42O6 — CID 6479922

IUPAC[(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)O[C@@H]1C/C=C(\CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O
InChIInChI=1S/C29H42O6/c1-20(12-14-26-21(2)10-8-16-29(26,5)6)9-7-11-24(18-33-22(3)30)13-15-27-25(17-28(32)35-27)19-34-23(4)31/h9,13,17,27H,7-8,10-12,14-16,18-19H2,1-6H3/b20-9+,24-13+/t27-/m1/s1
InChIKeyHUOUTXIIOOBRPE-IITVDRRISA-N
MW486.65 g/mol
LogP6.31
Rot. Bonds12

About [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate

[(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate (PubChem CID 6479922) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
PubChem CID6479922
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)O[C@@H]1C/C=C(\CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O
InChIInChI=1S/C29H42O6/c1-20(12-14-26-21(2)10-8-16-29(26,5)6)9-7-11-24(18-33-22(3)30)13-15-27-25(17-28(32)35-27)19-34-23(4)31/h9,13,17,27H,7-8,10-12,14-16,18-19H2,1-6H3/b20-9+,24-13+/t27-/m1/s1
InChIKeyHUOUTXIIOOBRPE-IITVDRRISA-N
XLogP6.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate?
The IUPAC name of [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate (CID 6479922) is [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate.
What is the SMILES notation for [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate?
The canonical SMILES for [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate is CC(=O)OCC1=CC(=O)O[C@@H]1C/C=C(\CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O.
What is the InChIKey of [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate?
The InChIKey is HUOUTXIIOOBRPE-IITVDRRISA-N. The full InChI is InChI=1S/C29H42O6/c1-20(12-14-26-21(2)10-8-16-29(26,5)6)9-7-11-24(18-33-22(3)30)13-15-27-25(17-28(32)35-27)19-34-23(4)31/h9,13,17,27H,7-8,10-12,14-16,18-19H2,1-6H3/b20-9+,24-13+/t27-/m1/s1.
What are the key properties of [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate?
[(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate has a molecular weight of 486.65 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate is sourced from PubChem (CID 6479922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).