3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol

C28H50O4Si3 — CID 156626373

IUPAC3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H50O4Si3/c1-12-13-14-15-23-19-26(29)28(25-18-22(4)16-17-24(25)21(2)3)27(20-23)30-35(11,31-33(5,6)7)32-34(8,9)10/h18-20,24-25,29H,2,12-17H2,1,3-11H3/t24-,25+/m0/s1
InChIKeyHWFHCDQKXTYHLJ-LOSJGSFVSA-N
MW534.96 g/mol
LogP8.79
Rot. Bonds12

About 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol

3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol (PubChem CID 156626373) has the molecular formula C28H50O4Si3 and a molecular weight of 534.96 g/mol. Its IUPAC name is 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol.

Molecular Properties

Compound Name3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
PubChem CID156626373
Molecular FormulaC28H50O4Si3
Molecular Weight534.96 g/mol
Exact Mass534.30
IUPAC Name3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H50O4Si3/c1-12-13-14-15-23-19-26(29)28(25-18-22(4)16-17-24(25)21(2)3)27(20-23)30-35(11,31-33(5,6)7)32-34(8,9)10/h18-20,24-25,29H,2,12-17H2,1,3-11H3/t24-,25+/m0/s1
InChIKeyHWFHCDQKXTYHLJ-LOSJGSFVSA-N
XLogP8.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cannabidiol
CID 644019
Cannabidivarin
CID 11601669
Tapinarof
CID 6439522
Cannabigerol
CID 5315659
5-Pentadecylresorcinol
CID 76617
Abnormal Cannabidiol
CID 89949
Olivetol
CID 10377
Grifolin
CID 5372312
5-Tricosyl-1,3-benzenediol
CID 155462
5-Nonadecylresorcinol
CID 161858
5-Heptadecylresorcinol
CID 181700
Bilobol
CID 5281852

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
The IUPAC name of 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol (CID 156626373) is 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol.
What is the SMILES notation for 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
The canonical SMILES for 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
The InChIKey is HWFHCDQKXTYHLJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H50O4Si3/c1-12-13-14-15-23-19-26(29)28(25-18-22(4)16-17-24(25)21(2)3)27(20-23)30-35(11,31-33(5,6)7)32-34(8,9)10/h18-20,24-25,29H,2,12-17H2,1,3-11H3/t24-,25+/m0/s1.
What are the key properties of 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol has a molecular weight of 534.96 g/mol, XLogP of 8.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-bis(trimethylsilyloxy)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol is sourced from PubChem (CID 156626373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).