(6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one

C25H50O3Si — CID 11258868

IUPAC(6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one
SMILESCCCCCCCCC[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC(C)C(=O)O1
InChIInChI=1S/C25H50O3Si/c1-9-10-11-12-13-14-15-17-25(18-16-23(8)24(26)28-25)19-27-29(20(2)3,21(4)5)22(6)7/h20-23H,9-19H2,1-8H3/t23?,25-/m0/s1
InChIKeyLNGLQSQSJFVTDA-YNMFNDETSA-N
MW426.76 g/mol
LogP8.03
Rot. Bonds14

About (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one

(6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one (PubChem CID 11258868) has the molecular formula C25H50O3Si and a molecular weight of 426.76 g/mol. Its IUPAC name is (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one
PubChem CID11258868
Molecular FormulaC25H50O3Si
Molecular Weight426.76 g/mol
Exact Mass426.35
IUPAC Name(6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one
SMILESCCCCCCCCC[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC(C)C(=O)O1
InChIInChI=1S/C25H50O3Si/c1-9-10-11-12-13-14-15-17-25(18-16-23(8)24(26)28-25)19-27-29(20(2)3,21(4)5)22(6)7/h20-23H,9-19H2,1-8H3/t23?,25-/m0/s1
InChIKeyLNGLQSQSJFVTDA-YNMFNDETSA-N
XLogP8.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one?
The IUPAC name of (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one (CID 11258868) is (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one.
What is the SMILES notation for (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one?
The canonical SMILES for (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one is CCCCCCCCC[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC(C)C(=O)O1.
What is the InChIKey of (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one?
The InChIKey is LNGLQSQSJFVTDA-YNMFNDETSA-N. The full InChI is InChI=1S/C25H50O3Si/c1-9-10-11-12-13-14-15-17-25(18-16-23(8)24(26)28-25)19-27-29(20(2)3,21(4)5)22(6)7/h20-23H,9-19H2,1-8H3/t23?,25-/m0/s1.
What are the key properties of (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one?
(6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one has a molecular weight of 426.76 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-6-nonyl-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-one is sourced from PubChem (CID 11258868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).