6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C33H54O6Si — CID 135068880

IUPAC6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(C/C(=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C33H54O6Si/c1-21(2)14-15-25-28(35)26(27(34)23(5)6)30(37)33(29(25)36,18-16-22(3)4)20-24(32(10,11)38)17-19-39-40(12,13)31(7,8)9/h14,16-17,23,35-36,38H,15,18-20H2,1-13H3/b24-17-
InChIKeyVIKUITNDHHFUDL-ULJHMMPZSA-N
MW574.88 g/mol
LogP8.23
Rot. Bonds12

About 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 135068880) has the molecular formula C33H54O6Si and a molecular weight of 574.88 g/mol. Its IUPAC name is 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID135068880
Molecular FormulaC33H54O6Si
Molecular Weight574.88 g/mol
Exact Mass574.37
IUPAC Name6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(C/C(=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C33H54O6Si/c1-21(2)14-15-25-28(35)26(27(34)23(5)6)30(37)33(29(25)36,18-16-22(3)4)20-24(32(10,11)38)17-19-39-40(12,13)31(7,8)9/h14,16-17,23,35-36,38H,15,18-20H2,1-13H3/b24-17-
InChIKeyVIKUITNDHHFUDL-ULJHMMPZSA-N
XLogP8.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.88
LogP ≤ 58.23
H-Bond Donors ≤ 53
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 135068880) is 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=C(O)C(CC=C(C)C)(C/C(=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is VIKUITNDHHFUDL-ULJHMMPZSA-N. The full InChI is InChI=1S/C33H54O6Si/c1-21(2)14-15-25-28(35)26(27(34)23(5)6)30(37)33(29(25)36,18-16-22(3)4)20-24(32(10,11)38)17-19-39-40(12,13)31(7,8)9/h14,16-17,23,35-36,38H,15,18-20H2,1-13H3/b24-17-.
What are the key properties of 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 574.88 g/mol, XLogP of 8.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135068880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).