(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one

C29H50O4Si — CID 67268331

IUPAC(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCOCc1ccccc1
InChIInChI=1S/C29H50O4Si/c1-11-16-25(33-34(9,10)28(4,5)6)29(7,8)27(31)23(3)26(30)22(2)17-15-20-32-21-24-18-13-12-14-19-24/h11-14,18-19,22-23,25-26,30H,1,15-17,20-21H2,2-10H3/t22-,23+,25-,26-/m0/s1
InChIKeyVRBUQTZTGRAVIT-AYEHBTSNSA-N
MW490.80 g/mol
LogP7.18
Rot. Bonds15

About (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one

(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one (PubChem CID 67268331) has the molecular formula C29H50O4Si and a molecular weight of 490.80 g/mol. Its IUPAC name is (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one.

Molecular Properties

Compound Name(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
PubChem CID67268331
Molecular FormulaC29H50O4Si
Molecular Weight490.80 g/mol
Exact Mass490.35
IUPAC Name(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCOCc1ccccc1
InChIInChI=1S/C29H50O4Si/c1-11-16-25(33-34(9,10)28(4,5)6)29(7,8)27(31)23(3)26(30)22(2)17-15-20-32-21-24-18-13-12-14-19-24/h11-14,18-19,22-23,25-26,30H,1,15-17,20-21H2,2-10H3/t22-,23+,25-,26-/m0/s1
InChIKeyVRBUQTZTGRAVIT-AYEHBTSNSA-N
XLogP7.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one
CID 142001538
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one
CID 101420356
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid
CID 11377513
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one?
The IUPAC name of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one (CID 67268331) is (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one.
What is the SMILES notation for (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one?
The canonical SMILES for (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCOCc1ccccc1.
What is the InChIKey of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one?
The InChIKey is VRBUQTZTGRAVIT-AYEHBTSNSA-N. The full InChI is InChI=1S/C29H50O4Si/c1-11-16-25(33-34(9,10)28(4,5)6)29(7,8)27(31)23(3)26(30)22(2)17-15-20-32-21-24-18-13-12-14-19-24/h11-14,18-19,22-23,25-26,30H,1,15-17,20-21H2,2-10H3/t22-,23+,25-,26-/m0/s1.
What are the key properties of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one?
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one has a molecular weight of 490.80 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one is sourced from PubChem (CID 67268331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).