(3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one

C26H44O4Si — CID 11583209

IUPAC(3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one
SMILESC=C/C(=C/C(=O)C[C@H]1[C@H](C(=C)C)CC=C(C)[C@@H]1OCOC)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/c1-11-21(14-15-30-31(9,10)26(5,6)7)16-22(27)17-24-23(19(2)3)13-12-20(4)25(24)29-18-28-8/h11-12,16,23-25H,1-2,13-15,17-18H2,3-10H3/b21-16-/t23-,24-,25-/m0/s1
InChIKeySVOUOLIORNNJBP-GQKQHZJYSA-N
MW448.72 g/mol
LogP6.62
Rot. Bonds12

About (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one

(3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one (PubChem CID 11583209) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one
PubChem CID11583209
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one
SMILESC=C/C(=C/C(=O)C[C@H]1[C@H](C(=C)C)CC=C(C)[C@@H]1OCOC)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/c1-11-21(14-15-30-31(9,10)26(5,6)7)16-22(27)17-24-23(19(2)3)13-12-20(4)25(24)29-18-28-8/h11-12,16,23-25H,1-2,13-15,17-18H2,3-10H3/b21-16-/t23-,24-,25-/m0/s1
InChIKeySVOUOLIORNNJBP-GQKQHZJYSA-N
XLogP6.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one?
The IUPAC name of (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one (CID 11583209) is (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one is C=C/C(=C/C(=O)C[C@H]1[C@H](C(=C)C)CC=C(C)[C@@H]1OCOC)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one?
The InChIKey is SVOUOLIORNNJBP-GQKQHZJYSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-11-21(14-15-30-31(9,10)26(5,6)7)16-22(27)17-24-23(19(2)3)13-12-20(4)25(24)29-18-28-8/h11-12,16,23-25H,1-2,13-15,17-18H2,3-10H3/b21-16-/t23-,24-,25-/m0/s1.
What are the key properties of (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one?
(3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one has a molecular weight of 448.72 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hexa-3,5-dien-2-one is sourced from PubChem (CID 11583209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).