(2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one

C20H38O4Si2 — CID 10927458

IUPAC(2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one
SMILESCCC/C=C/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[C@H]1CO
InChIInChI=1S/C20H38O4Si2/c1-8-9-10-11-12-13-16-14-18(23-25(2,3)4)20(24-26(5,6)7)19(22)17(16)15-21/h10-13,16-18,20-21H,8-9,14-15H2,1-7H3/b11-10+,13-12+/t16-,17+,18-,20-/m1/s1
InChIKeyYKIROCVMVCAZJO-KVDKRCFYSA-N
MW398.69 g/mol
LogP4.54
Rot. Bonds9

About (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one

(2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one (PubChem CID 10927458) has the molecular formula C20H38O4Si2 and a molecular weight of 398.69 g/mol. Its IUPAC name is (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one
PubChem CID10927458
Molecular FormulaC20H38O4Si2
Molecular Weight398.69 g/mol
Exact Mass398.23
IUPAC Name(2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one
SMILESCCC/C=C/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[C@H]1CO
InChIInChI=1S/C20H38O4Si2/c1-8-9-10-11-12-13-16-14-18(23-25(2,3)4)20(24-26(5,6)7)19(22)17(16)15-21/h10-13,16-18,20-21H,8-9,14-15H2,1-7H3/b11-10+,13-12+/t16-,17+,18-,20-/m1/s1
InChIKeyYKIROCVMVCAZJO-KVDKRCFYSA-N
XLogP4.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one?
The IUPAC name of (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one (CID 10927458) is (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one?
The canonical SMILES for (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one is CCC/C=C/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[C@H]1CO.
What is the InChIKey of (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one?
The InChIKey is YKIROCVMVCAZJO-KVDKRCFYSA-N. The full InChI is InChI=1S/C20H38O4Si2/c1-8-9-10-11-12-13-16-14-18(23-25(2,3)4)20(24-26(5,6)7)19(22)17(16)15-21/h10-13,16-18,20-21H,8-9,14-15H2,1-7H3/b11-10+,13-12+/t16-,17+,18-,20-/m1/s1.
What are the key properties of (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one?
(2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one has a molecular weight of 398.69 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-2-(hydroxymethyl)-5,6-bis(trimethylsilyloxy)cyclohexan-1-one is sourced from PubChem (CID 10927458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).