(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one

C19H38O2Si — CID 11587907

IUPAC(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one
SMILESCCCC[C@H]1[C@H]([Si](C)(C)C(C)(C)C)[C@@H](C(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C19H38O2Si/c1-10-11-12-15-14(4)18(20)21-16(13(2)3)17(15)22(8,9)19(5,6)7/h13-17H,10-12H2,1-9H3/t14-,15-,16-,17+/m1/s1
InChIKeyBRCYMLJEFJDSBA-VQHPVUNQSA-N
MW326.60 g/mol
LogP5.89
Rot. Bonds5

About (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one

(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one (PubChem CID 11587907) has the molecular formula C19H38O2Si and a molecular weight of 326.60 g/mol. Its IUPAC name is (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one
PubChem CID11587907
Molecular FormulaC19H38O2Si
Molecular Weight326.60 g/mol
Exact Mass326.26
IUPAC Name(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one
SMILESCCCC[C@H]1[C@H]([Si](C)(C)C(C)(C)C)[C@@H](C(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C19H38O2Si/c1-10-11-12-15-14(4)18(20)21-16(13(2)3)17(15)22(8,9)19(5,6)7/h13-17H,10-12H2,1-9H3/t14-,15-,16-,17+/m1/s1
InChIKeyBRCYMLJEFJDSBA-VQHPVUNQSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one?
The IUPAC name of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one (CID 11587907) is (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one.
What is the SMILES notation for (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one?
The canonical SMILES for (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one is CCCC[C@H]1[C@H]([Si](C)(C)C(C)(C)C)[C@@H](C(C)C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one?
The InChIKey is BRCYMLJEFJDSBA-VQHPVUNQSA-N. The full InChI is InChI=1S/C19H38O2Si/c1-10-11-12-15-14(4)18(20)21-16(13(2)3)17(15)22(8,9)19(5,6)7/h13-17H,10-12H2,1-9H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one?
(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one has a molecular weight of 326.60 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-methyl-6-propan-2-yloxan-2-one is sourced from PubChem (CID 11587907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).