(2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal

C22H41IO4Si — CID 177461735

IUPAC(2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal
SMILESCO[C@@H]([C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](/C(C)=C\I)[C@H]1C)[C@@H](C)C=O
InChIInChI=1S/C22H41IO4Si/c1-14(12-23)19-17(4)20(16(3)18(25-11)15(2)13-24)27-28(26-19,21(5,6)7)22(8,9)10/h12-13,15-20H,1-11H3/b14-12-/t15-,16+,17+,18+,19-,20+/m0/s1
InChIKeyKXIBPHREYLBTKN-BVISFMFPSA-N
MW524.56 g/mol
LogP6.27
Rot. Bonds6

About (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal

(2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal (PubChem CID 177461735) has the molecular formula C22H41IO4Si and a molecular weight of 524.56 g/mol. Its IUPAC name is (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal.

Molecular Properties

Compound Name(2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal
PubChem CID177461735
Molecular FormulaC22H41IO4Si
Molecular Weight524.56 g/mol
Exact Mass524.18
IUPAC Name(2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal
SMILESCO[C@@H]([C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](/C(C)=C\I)[C@H]1C)[C@@H](C)C=O
InChIInChI=1S/C22H41IO4Si/c1-14(12-23)19-17(4)20(16(3)18(25-11)15(2)13-24)27-28(26-19,21(5,6)7)22(8,9)10/h12-13,15-20H,1-11H3/b14-12-/t15-,16+,17+,18+,19-,20+/m0/s1
InChIKeyKXIBPHREYLBTKN-BVISFMFPSA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal?
The IUPAC name of (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal (CID 177461735) is (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal.
What is the SMILES notation for (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal?
The canonical SMILES for (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal is CO[C@@H]([C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](/C(C)=C\I)[C@H]1C)[C@@H](C)C=O.
What is the InChIKey of (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal?
The InChIKey is KXIBPHREYLBTKN-BVISFMFPSA-N. The full InChI is InChI=1S/C22H41IO4Si/c1-14(12-23)19-17(4)20(16(3)18(25-11)15(2)13-24)27-28(26-19,21(5,6)7)22(8,9)10/h12-13,15-20H,1-11H3/b14-12-/t15-,16+,17+,18+,19-,20+/m0/s1.
What are the key properties of (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal?
(2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal has a molecular weight of 524.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-3-methoxy-2-methylpentanal is sourced from PubChem (CID 177461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).