(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one

C23H42O4Si — CID 25213182

IUPAC(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C(\C)[C@@H](O)CC1
InChIInChI=1S/C23H42O4Si/c1-8-28(9-2,10-3)27-23(7)16-14-21(24)19(5)13-11-12-18(4)20(6)26-22(25)15-17-23/h13,15,17-18,20-21,24H,8-12,14,16H2,1-7H3/b17-15+,19-13+/t18-,20+,21-,23+/m0/s1
InChIKeyRKPHATPBYVVNBT-OZJFHOGKSA-N
MW410.67 g/mol
LogP5.77
Rot. Bonds5

About (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one

(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one (PubChem CID 25213182) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one.

Molecular Properties

Compound Name(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
PubChem CID25213182
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C(\C)[C@@H](O)CC1
InChIInChI=1S/C23H42O4Si/c1-8-28(9-2,10-3)27-23(7)16-14-21(24)19(5)13-11-12-18(4)20(6)26-22(25)15-17-23/h13,15,17-18,20-21,24H,8-12,14,16H2,1-7H3/b17-15+,19-13+/t18-,20+,21-,23+/m0/s1
InChIKeyRKPHATPBYVVNBT-OZJFHOGKSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one?
The IUPAC name of (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one (CID 25213182) is (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one.
What is the SMILES notation for (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one?
The canonical SMILES for (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one is CC[Si](CC)(CC)O[C@@]1(C)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C(\C)[C@@H](O)CC1.
What is the InChIKey of (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one?
The InChIKey is RKPHATPBYVVNBT-OZJFHOGKSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-8-28(9-2,10-3)27-23(7)16-14-21(24)19(5)13-11-12-18(4)20(6)26-22(25)15-17-23/h13,15,17-18,20-21,24H,8-12,14,16H2,1-7H3/b17-15+,19-13+/t18-,20+,21-,23+/m0/s1.
What are the key properties of (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one?
(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one has a molecular weight of 410.67 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one is sourced from PubChem (CID 25213182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).