(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one

C29H44O6Si — CID 134846265

IUPAC(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one
SMILESCO[C@@H](C(=O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C29H44O6Si/c1-20(18-30)25(31)22(3)27(33)28(34-7)26(32)21(2)19-35-36(29(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-22,25,27-28,30-31,33H,18-19H2,1-7H3/t20-,21+,22+,25-,27-,28-/m0/s1
InChIKeyVWWNETZKVYYZPX-FWKJKSSGSA-N
MW516.75 g/mol
LogP2.77
Rot. Bonds13

About (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one

(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one (PubChem CID 134846265) has the molecular formula C29H44O6Si and a molecular weight of 516.75 g/mol. Its IUPAC name is (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one.

Molecular Properties

Compound Name(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one
PubChem CID134846265
Molecular FormulaC29H44O6Si
Molecular Weight516.75 g/mol
Exact Mass516.29
IUPAC Name(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one
SMILESCO[C@@H](C(=O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C29H44O6Si/c1-20(18-30)25(31)22(3)27(33)28(34-7)26(32)21(2)19-35-36(29(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-22,25,27-28,30-31,33H,18-19H2,1-7H3/t20-,21+,22+,25-,27-,28-/m0/s1
InChIKeyVWWNETZKVYYZPX-FWKJKSSGSA-N
XLogP2.77
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.75
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one?
The IUPAC name of (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one (CID 134846265) is (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one.
What is the SMILES notation for (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one?
The canonical SMILES for (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one is CO[C@@H](C(=O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one?
The InChIKey is VWWNETZKVYYZPX-FWKJKSSGSA-N. The full InChI is InChI=1S/C29H44O6Si/c1-20(18-30)25(31)22(3)27(33)28(34-7)26(32)21(2)19-35-36(29(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-22,25,27-28,30-31,33H,18-19H2,1-7H3/t20-,21+,22+,25-,27-,28-/m0/s1.
What are the key properties of (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one?
(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one has a molecular weight of 516.75 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one is sourced from PubChem (CID 134846265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).