methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate

C22H34O4Si — CID 53388458

IUPACmethyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OC(C)(C)O2
InChIInChI=1S/C22H34O4Si/c1-15(2)27(16(3)4,17(5)6)14-12-18-11-10-13-22(20(23)24-9)19(18)25-21(7,8)26-22/h10-11,13,15-17,19H,1-9H3/t19-,22+/m1/s1
InChIKeyAHQUSXDNYMRNMT-KNQAVFIVSA-N
MW390.60 g/mol
LogP4.77
Rot. Bonds4

About methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate

methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate (PubChem CID 53388458) has the molecular formula C22H34O4Si and a molecular weight of 390.60 g/mol. Its IUPAC name is methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate
PubChem CID53388458
Molecular FormulaC22H34O4Si
Molecular Weight390.60 g/mol
Exact Mass390.22
IUPAC Namemethyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OC(C)(C)O2
InChIInChI=1S/C22H34O4Si/c1-15(2)27(16(3)4,17(5)6)14-12-18-11-10-13-22(20(23)24-9)19(18)25-21(7,8)26-22/h10-11,13,15-17,19H,1-9H3/t19-,22+/m1/s1
InChIKeyAHQUSXDNYMRNMT-KNQAVFIVSA-N
XLogP4.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate (CID 53388458) is methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@]12C=CC=C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OC(C)(C)O2.
What is the InChIKey of methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate?
The InChIKey is AHQUSXDNYMRNMT-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H34O4Si/c1-15(2)27(16(3)4,17(5)6)14-12-18-11-10-13-22(20(23)24-9)19(18)25-21(7,8)26-22/h10-11,13,15-17,19H,1-9H3/t19-,22+/m1/s1.
What are the key properties of methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate has a molecular weight of 390.60 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-2,2-dimethyl-7-[2-tri(propan-2-yl)silylethynyl]-7aH-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 53388458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).