[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate

C30H55O6PSi — CID 102160300

IUPAC[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C30H55O6PSi/c1-13-33-37(32,34-14-2)35-21-20-23(5)16-15-17-25(7)29(36-38(11,12)30(8,9)10)27-26(22(3)4)19-18-24(6)28(27)31/h17-18,20,22,26-27,29H,13-16,19,21H2,1-12H3/b23-20+,25-17+/t26-,27-,29+/m1/s1
InChIKeyVHIUBIARZPVEFB-CTAYKAGISA-N
MW570.82 g/mol
LogP9.05
Rot. Bonds15

About [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate

[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate (PubChem CID 102160300) has the molecular formula C30H55O6PSi and a molecular weight of 570.82 g/mol. Its IUPAC name is [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate.

Molecular Properties

Compound Name[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate
PubChem CID102160300
Molecular FormulaC30H55O6PSi
Molecular Weight570.82 g/mol
Exact Mass570.35
IUPAC Name[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C30H55O6PSi/c1-13-33-37(32,34-14-2)35-21-20-23(5)16-15-17-25(7)29(36-38(11,12)30(8,9)10)27-26(22(3)4)19-18-24(6)28(27)31/h17-18,20,22,26-27,29H,13-16,19,21H2,1-12H3/b23-20+,25-17+/t26-,27-,29+/m1/s1
InChIKeyVHIUBIARZPVEFB-CTAYKAGISA-N
XLogP9.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate with MolForge

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Related Compounds

(5R,6S)-6-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 102160299
[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate
CID 45103277
[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate
CID 102160304
[(2E,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate
CID 102346225

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate?
The IUPAC name of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate (CID 102160300) is [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate.
What is the SMILES notation for [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate?
The canonical SMILES for [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate is CCOP(=O)(OCC)OC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate?
The InChIKey is VHIUBIARZPVEFB-CTAYKAGISA-N. The full InChI is InChI=1S/C30H55O6PSi/c1-13-33-37(32,34-14-2)35-21-20-23(5)16-15-17-25(7)29(36-38(11,12)30(8,9)10)27-26(22(3)4)19-18-24(6)28(27)31/h17-18,20,22,26-27,29H,13-16,19,21H2,1-12H3/b23-20+,25-17+/t26-,27-,29+/m1/s1.
What are the key properties of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate?
[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate has a molecular weight of 570.82 g/mol, XLogP of 9.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate is sourced from PubChem (CID 102160300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).