(3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione

C29H52O7Si — CID 90320691

IUPAC(3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione
SMILESCCCCO[C@H]1CC(=O)[C@](C)(O[Si](CC)(CC)CC)C[C@@H](C)/C=C/C(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C
InChIInChI=1S/C29H52O7Si/c1-10-15-18-34-23-19-25(31)28(8,36-37(12-3,13-4)14-5)20-21(6)16-17-24(30)29(9,33)26(11-2)35-27(32)22(23)7/h16-17,21-23,26,33H,10-15,18-20H2,1-9H3/b17-16+/t21-,22+,23-,26+,28+,29-/m0/s1
InChIKeyNEWQEYBTJZCUHQ-ANNUGUSISA-N
MW540.81 g/mol
LogP5.79
Rot. Bonds10

About (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione

(3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione (PubChem CID 90320691) has the molecular formula C29H52O7Si and a molecular weight of 540.81 g/mol. Its IUPAC name is (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione.

Molecular Properties

Compound Name(3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione
PubChem CID90320691
Molecular FormulaC29H52O7Si
Molecular Weight540.81 g/mol
Exact Mass540.35
IUPAC Name(3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione
SMILESCCCCO[C@H]1CC(=O)[C@](C)(O[Si](CC)(CC)CC)C[C@@H](C)/C=C/C(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C
InChIInChI=1S/C29H52O7Si/c1-10-15-18-34-23-19-25(31)28(8,36-37(12-3,13-4)14-5)20-21(6)16-17-24(30)29(9,33)26(11-2)35-27(32)22(23)7/h16-17,21-23,26,33H,10-15,18-20H2,1-9H3/b17-16+/t21-,22+,23-,26+,28+,29-/m0/s1
InChIKeyNEWQEYBTJZCUHQ-ANNUGUSISA-N
XLogP5.79
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione?
The IUPAC name of (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione (CID 90320691) is (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione.
What is the SMILES notation for (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione?
The canonical SMILES for (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione is CCCCO[C@H]1CC(=O)[C@](C)(O[Si](CC)(CC)CC)C[C@@H](C)/C=C/C(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione?
The InChIKey is NEWQEYBTJZCUHQ-ANNUGUSISA-N. The full InChI is InChI=1S/C29H52O7Si/c1-10-15-18-34-23-19-25(31)28(8,36-37(12-3,13-4)14-5)20-21(6)16-17-24(30)29(9,33)26(11-2)35-27(32)22(23)7/h16-17,21-23,26,33H,10-15,18-20H2,1-9H3/b17-16+/t21-,22+,23-,26+,28+,29-/m0/s1.
What are the key properties of (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione?
(3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione has a molecular weight of 540.81 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R,9R,10E,13R,14R)-4-butoxy-14-ethyl-13-hydroxy-3,7,9,13-tetramethyl-7-triethylsilyloxy-1-oxacyclotetradec-10-ene-2,6,12-trione is sourced from PubChem (CID 90320691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).