(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one

C34H52O6Si — CID 46844246

IUPAC(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one
SMILESCCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)CC(=O)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H52O6Si/c1-8-15-27(22-28(37-7)20-26(2)21-30-23-29(38-25-36-6)24-33(35)39-30)40-41(34(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,26-30H,8,15,20-25H2,1-7H3/t26-,27-,28-,29+,30+/m1/s1
InChIKeyWFBWWOOGZIIGCJ-LBEKWILNSA-N
MW584.87 g/mol
LogP6.25
Rot. Bonds16

About (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one

(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one (PubChem CID 46844246) has the molecular formula C34H52O6Si and a molecular weight of 584.87 g/mol. Its IUPAC name is (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one
PubChem CID46844246
Molecular FormulaC34H52O6Si
Molecular Weight584.87 g/mol
Exact Mass584.35
IUPAC Name(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one
SMILESCCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)CC(=O)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H52O6Si/c1-8-15-27(22-28(37-7)20-26(2)21-30-23-29(38-25-36-6)24-33(35)39-30)40-41(34(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,26-30H,8,15,20-25H2,1-7H3/t26-,27-,28-,29+,30+/m1/s1
InChIKeyWFBWWOOGZIIGCJ-LBEKWILNSA-N
XLogP6.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one?
The IUPAC name of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one (CID 46844246) is (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one.
What is the SMILES notation for (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one?
The canonical SMILES for (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one is CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)CC(=O)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one?
The InChIKey is WFBWWOOGZIIGCJ-LBEKWILNSA-N. The full InChI is InChI=1S/C34H52O6Si/c1-8-15-27(22-28(37-7)20-26(2)21-30-23-29(38-25-36-6)24-33(35)39-30)40-41(34(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,26-30H,8,15,20-25H2,1-7H3/t26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one?
(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one has a molecular weight of 584.87 g/mol, XLogP of 6.25, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-one is sourced from PubChem (CID 46844246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).