[(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

C30H53O6PSi — CID 45103277

IUPAC[(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
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/COP(=O)(OCC)OCC
InChIInChI=1S/C30H53O6PSi/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/h17-18,20,26-27,29H,3,13-16,19,21H2,1-2,4-12H3/b23-20+,25-17+/t26-,27-,29+/m1/s1
InChIKeyGDHPTUMTGWFKEQ-CTAYKAGISA-N
MW568.81 g/mol
LogP8.97
Rot. Bonds15

About [(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

[(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 (PubChem CID 45103277) has the molecular formula C30H53O6PSi and a molecular weight of 568.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45103277
Molecular FormulaC30H53O6PSi
Molecular Weight568.81 g/mol
Exact Mass568.33
IUPAC Name[(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
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/COP(=O)(OCC)OCC
InChIInChI=1S/C30H53O6PSi/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/h17-18,20,26-27,29H,3,13-16,19,21H2,1-2,4-12H3/b23-20+,25-17+/t26-,27-,29+/m1/s1
InChIKeyGDHPTUMTGWFKEQ-CTAYKAGISA-N
XLogP8.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 58.97
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@H]1CC=C(C)C(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/COP(=O)(OCC)OCC.
What is the InChIKey of [(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?
The InChIKey is GDHPTUMTGWFKEQ-CTAYKAGISA-N. The full InChI is InChI=1S/C30H53O6PSi/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/h17-18,20,26-27,29H,3,13-16,19,21H2,1-2,4-12H3/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,6S)-3-methyl-2-oxo-6-prop-1-en-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,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate has a molecular weight of 568.81 g/mol, XLogP of 8.97, 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,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]octa-2,6-dienyl] diethyl phosphate is sourced from PubChem (CID 45103277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).