(E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one

C31H64O4Si2 — CID 101490413

IUPAC(E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](O)CC(=O)C(C)C
InChIInChI=1S/C31H64O4Si2/c1-14-24(10)21-25(11)30(34-36(15-2,16-3)17-4)27(13)31(35-37(18-5,19-6)20-7)26(12)29(33)22-28(32)23(8)9/h14,23,25-27,29-31,33H,15-22H2,1-13H3/b24-14+/t25-,26+,27+,29+,30-,31-/m0/s1
InChIKeySOWUZMBKRHKGOK-CMTHKRBNSA-N
MW557.02 g/mol
LogP9.01
Rot. Bonds20

About (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one

(E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one (PubChem CID 101490413) has the molecular formula C31H64O4Si2 and a molecular weight of 557.02 g/mol. Its IUPAC name is (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one.

Molecular Properties

Compound Name(E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one
PubChem CID101490413
Molecular FormulaC31H64O4Si2
Molecular Weight557.02 g/mol
Exact Mass556.43
IUPAC Name(E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](O)CC(=O)C(C)C
InChIInChI=1S/C31H64O4Si2/c1-14-24(10)21-25(11)30(34-36(15-2,16-3)17-4)27(13)31(35-37(18-5,19-6)20-7)26(12)29(33)22-28(32)23(8)9/h14,23,25-27,29-31,33H,15-22H2,1-13H3/b24-14+/t25-,26+,27+,29+,30-,31-/m0/s1
InChIKeySOWUZMBKRHKGOK-CMTHKRBNSA-N
XLogP9.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 59.01
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'}

Analyze (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one?
The IUPAC name of (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one (CID 101490413) is (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one.
What is the SMILES notation for (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one?
The canonical SMILES for (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one is C/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](O)CC(=O)C(C)C.
What is the InChIKey of (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one?
The InChIKey is SOWUZMBKRHKGOK-CMTHKRBNSA-N. The full InChI is InChI=1S/C31H64O4Si2/c1-14-24(10)21-25(11)30(34-36(15-2,16-3)17-4)27(13)31(35-37(18-5,19-6)20-7)26(12)29(33)22-28(32)23(8)9/h14,23,25-27,29-31,33H,15-22H2,1-13H3/b24-14+/t25-,26+,27+,29+,30-,31-/m0/s1.
What are the key properties of (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one?
(E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one has a molecular weight of 557.02 g/mol, XLogP of 9.01, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6R,7S,8R,9S,10S)-5-hydroxy-2,6,8,10,12-pentamethyl-7,9-bis(triethylsilyloxy)tetradec-12-en-3-one is sourced from PubChem (CID 101490413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).