(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

C15H26O5Si — CID 58864889

IUPAC(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C[C@@H]2O1
InChIInChI=1S/C15H26O5Si/c1-9-18-11-7-10(14(16)17)8-12(13(11)19-9)20-21(5,6)15(2,3)4/h8-9,11-13H,7H2,1-6H3,(H,16,17)/t9?,11-,12-,13-/m0/s1
InChIKeySQVJIEAXKCFLRU-IPAOXHAUSA-N
MW314.45 g/mol
LogP2.92
Rot. Bonds3

About (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 58864889) has the molecular formula C15H26O5Si and a molecular weight of 314.45 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
PubChem CID58864889
Molecular FormulaC15H26O5Si
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C[C@@H]2O1
InChIInChI=1S/C15H26O5Si/c1-9-18-11-7-10(14(16)17)8-12(13(11)19-9)20-21(5,6)15(2,3)4/h8-9,11-13H,7H2,1-6H3,(H,16,17)/t9?,11-,12-,13-/m0/s1
InChIKeySQVJIEAXKCFLRU-IPAOXHAUSA-N
XLogP2.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid (CID 58864889) is (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid is CC1O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is SQVJIEAXKCFLRU-IPAOXHAUSA-N. The full InChI is InChI=1S/C15H26O5Si/c1-9-18-11-7-10(14(16)17)8-12(13(11)19-9)20-21(5,6)15(2,3)4/h8-9,11-13H,7H2,1-6H3,(H,16,17)/t9?,11-,12-,13-/m0/s1.
What are the key properties of (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 58864889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).