[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate

C28H46O6 — CID 11081318

IUPAC[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)=CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H](O)CC(=O)/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)C
InChIInChI=1S/C28H46O6/c1-19(2)14-15-24-28(10,34-27(8,9)33-24)23(30)18-22(29)21(4)13-11-12-20(3)16-17-32-25(31)26(5,6)7/h13-14,16,23-24,30H,11-12,15,17-18H2,1-10H3/b20-16+,21-13+/t23-,24+,28-/m1/s1
InChIKeySHQQKQCRINSBBT-BNTREPSVSA-N
MW478.67 g/mol
LogP5.84
Rot. Bonds11

About [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate

[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 11081318) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate
PubChem CID11081318
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)=CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H](O)CC(=O)/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)C
InChIInChI=1S/C28H46O6/c1-19(2)14-15-24-28(10,34-27(8,9)33-24)23(30)18-22(29)21(4)13-11-12-20(3)16-17-32-25(31)26(5,6)7/h13-14,16,23-24,30H,11-12,15,17-18H2,1-10H3/b20-16+,21-13+/t23-,24+,28-/m1/s1
InChIKeySHQQKQCRINSBBT-BNTREPSVSA-N
XLogP5.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate (CID 11081318) is [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate is CC(C)=CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H](O)CC(=O)/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)C.
What is the InChIKey of [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate?
The InChIKey is SHQQKQCRINSBBT-BNTREPSVSA-N. The full InChI is InChI=1S/C28H46O6/c1-19(2)14-15-24-28(10,34-27(8,9)33-24)23(30)18-22(29)21(4)13-11-12-20(3)16-17-32-25(31)26(5,6)7/h13-14,16,23-24,30H,11-12,15,17-18H2,1-10H3/b20-16+,21-13+/t23-,24+,28-/m1/s1.
What are the key properties of [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate?
[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 478.67 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11081318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).