(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one

C20H40O5Si — CID 10862054

IUPAC(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one
SMILESC=C[C@H](OC)[C@H](OCOC)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O
InChIInChI=1S/C20H40O5Si/c1-12-17(23-9)19(24-13-22-8)15(3)18(14(2)16(4)21)25-26(10,11)20(5,6)7/h12,14-15,17-19H,1,13H2,2-11H3/t14-,15+,17+,18+,19-/m1/s1
InChIKeyKDNBHTDBPDONSE-ZDMKNRLGSA-N
MW388.62 g/mol
LogP4.43
Rot. Bonds12

About (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one

(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one (PubChem CID 10862054) has the molecular formula C20H40O5Si and a molecular weight of 388.62 g/mol. Its IUPAC name is (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one
PubChem CID10862054
Molecular FormulaC20H40O5Si
Molecular Weight388.62 g/mol
Exact Mass388.26
IUPAC Name(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one
SMILESC=C[C@H](OC)[C@H](OCOC)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O
InChIInChI=1S/C20H40O5Si/c1-12-17(23-9)19(24-13-22-8)15(3)18(14(2)16(4)21)25-26(10,11)20(5,6)7/h12,14-15,17-19H,1,13H2,2-11H3/t14-,15+,17+,18+,19-/m1/s1
InChIKeyKDNBHTDBPDONSE-ZDMKNRLGSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one?
The IUPAC name of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one (CID 10862054) is (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one.
What is the SMILES notation for (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one?
The canonical SMILES for (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one is C=C[C@H](OC)[C@H](OCOC)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one?
The InChIKey is KDNBHTDBPDONSE-ZDMKNRLGSA-N. The full InChI is InChI=1S/C20H40O5Si/c1-12-17(23-9)19(24-13-22-8)15(3)18(14(2)16(4)21)25-26(10,11)20(5,6)7/h12,14-15,17-19H,1,13H2,2-11H3/t14-,15+,17+,18+,19-/m1/s1.
What are the key properties of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one?
(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one has a molecular weight of 388.62 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-6-(methoxymethoxy)-3,5-dimethylnon-8-en-2-one is sourced from PubChem (CID 10862054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).