3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate

C28H46O8Si — CID 56649929

IUPAC3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
SMILESCC(C)=CCOC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H46O8Si/c1-17(2)12-13-33-27(32)26(24(30)15-22-16-25(31)35-28(10,11)34-22)23(29)14-21(9)36-37(18(3)4,19(5)6)20(7)8/h12,16,18-21,26H,13-15H2,1-11H3/t21-,26?/m1/s1
InChIKeyRZFOASZJZZGPLQ-OSMGYRLQSA-N
MW538.75 g/mol
LogP5.80
Rot. Bonds14

About 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate

3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate (PubChem CID 56649929) has the molecular formula C28H46O8Si and a molecular weight of 538.75 g/mol. Its IUPAC name is 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
PubChem CID56649929
Molecular FormulaC28H46O8Si
Molecular Weight538.75 g/mol
Exact Mass538.30
IUPAC Name3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
SMILESCC(C)=CCOC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H46O8Si/c1-17(2)12-13-33-27(32)26(24(30)15-22-16-25(31)35-28(10,11)34-22)23(29)14-21(9)36-37(18(3)4,19(5)6)20(7)8/h12,16,18-21,26H,13-15H2,1-11H3/t21-,26?/m1/s1
InChIKeyRZFOASZJZZGPLQ-OSMGYRLQSA-N
XLogP5.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
The IUPAC name of 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate (CID 56649929) is 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate.
What is the SMILES notation for 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
The canonical SMILES for 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate is CC(C)=CCOC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
The InChIKey is RZFOASZJZZGPLQ-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H46O8Si/c1-17(2)12-13-33-27(32)26(24(30)15-22-16-25(31)35-28(10,11)34-22)23(29)14-21(9)36-37(18(3)4,19(5)6)20(7)8/h12,16,18-21,26H,13-15H2,1-11H3/t21-,26?/m1/s1.
What are the key properties of 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate has a molecular weight of 538.75 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate is sourced from PubChem (CID 56649929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).