(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one

C37H82O5Si4 — CID 46895956

IUPAC(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one
SMILESCC(=O)[C@H](C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H82O5Si4/c1-27(25-31(30(4)38)40-44(19,20)35(8,9)10)32(41-45(21,22)36(11,12)13)29(3)33(42-46(23,24)37(14,15)16)28(2)26-39-43(17,18)34(5,6)7/h27-29,31-33H,25-26H2,1-24H3/t27-,28-,29+,31-,32-,33-/m0/s1
InChIKeySYNNVVDGJLBOLN-MUIHSLIFSA-N
MW719.40 g/mol
LogP12.07
Rot. Bonds16

About (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one

(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one (PubChem CID 46895956) has the molecular formula C37H82O5Si4 and a molecular weight of 719.40 g/mol. Its IUPAC name is (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one.

Molecular Properties

Compound Name(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one
PubChem CID46895956
Molecular FormulaC37H82O5Si4
Molecular Weight719.40 g/mol
Exact Mass718.52
IUPAC Name(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one
SMILESCC(=O)[C@H](C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H82O5Si4/c1-27(25-31(30(4)38)40-44(19,20)35(8,9)10)32(41-45(21,22)36(11,12)13)29(3)33(42-46(23,24)37(14,15)16)28(2)26-39-43(17,18)34(5,6)7/h27-29,31-33H,25-26H2,1-24H3/t27-,28-,29+,31-,32-,33-/m0/s1
InChIKeySYNNVVDGJLBOLN-MUIHSLIFSA-N
XLogP12.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.40
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one?
The IUPAC name of (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one (CID 46895956) is (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one.
What is the SMILES notation for (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one?
The canonical SMILES for (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one is CC(=O)[C@H](C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one?
The InChIKey is SYNNVVDGJLBOLN-MUIHSLIFSA-N. The full InChI is InChI=1S/C37H82O5Si4/c1-27(25-31(30(4)38)40-44(19,20)35(8,9)10)32(41-45(21,22)36(11,12)13)29(3)33(42-46(23,24)37(14,15)16)28(2)26-39-43(17,18)34(5,6)7/h27-29,31-33H,25-26H2,1-24H3/t27-,28-,29+,31-,32-,33-/m0/s1.
What are the key properties of (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one?
(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one has a molecular weight of 719.40 g/mol, XLogP of 12.07, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one is sourced from PubChem (CID 46895956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).