(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one

C32H60O5Si2 — CID 10962922

IUPAC(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one
SMILESC[C@@H](COCc1ccccc1)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-24(22-35-23-26-18-16-15-17-19-26)28(33)25(2)29(34)32(9,10)27(37-39(13,14)31(6,7)8)20-21-36-38(11,12)30(3,4)5/h15-19,24-25,27-28,33H,20-23H2,1-14H3/t24-,25+,27-,28-/m0/s1
InChIKeyRFCOCAKHMRUJHC-XPCWZZLQSA-N
MW581.00 g/mol
LogP8.23
Rot. Bonds15

About (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one

(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one (PubChem CID 10962922) has the molecular formula C32H60O5Si2 and a molecular weight of 581.00 g/mol. Its IUPAC name is (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one.

Molecular Properties

Compound Name(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one
PubChem CID10962922
Molecular FormulaC32H60O5Si2
Molecular Weight581.00 g/mol
Exact Mass580.40
IUPAC Name(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one
SMILESC[C@@H](COCc1ccccc1)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-24(22-35-23-26-18-16-15-17-19-26)28(33)25(2)29(34)32(9,10)27(37-39(13,14)31(6,7)8)20-21-36-38(11,12)30(3,4)5/h15-19,24-25,27-28,33H,20-23H2,1-14H3/t24-,25+,27-,28-/m0/s1
InChIKeyRFCOCAKHMRUJHC-XPCWZZLQSA-N
XLogP8.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-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

(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 11717284
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one
CID 5469506
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one
CID 10676830
(2R,3S)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentanal
CID 10871420
(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one
CID 10917002
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-6-triethylsilyloxyoctan-2-one
CID 10962064
(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol
CID 11080314
(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11168321
(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one
CID 11169814
(2S,4R,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11352887

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one?
The IUPAC name of (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one (CID 10962922) is (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one.
What is the SMILES notation for (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one?
The canonical SMILES for (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one is C[C@@H](COCc1ccccc1)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one?
The InChIKey is RFCOCAKHMRUJHC-XPCWZZLQSA-N. The full InChI is InChI=1S/C32H60O5Si2/c1-24(22-35-23-26-18-16-15-17-19-26)28(33)25(2)29(34)32(9,10)27(37-39(13,14)31(6,7)8)20-21-36-38(11,12)30(3,4)5/h15-19,24-25,27-28,33H,20-23H2,1-14H3/t24-,25+,27-,28-/m0/s1.
What are the key properties of (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one?
(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one has a molecular weight of 581.00 g/mol, XLogP of 8.23, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one is sourced from PubChem (CID 10962922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).