(3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C15H28O4Si — CID 123311702

IUPAC(3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-13,16H,1-7H3/t10-,11-,12-,13-/m0/s1
InChIKeyQDVMFMJBOQTCGJ-CYDGBPFRSA-N
MW300.47 g/mol
LogP2.83
Rot. Bonds2

About (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 123311702) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID123311702
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-13,16H,1-7H3/t10-,11-,12-,13-/m0/s1
InChIKeyQDVMFMJBOQTCGJ-CYDGBPFRSA-N
XLogP2.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 123311702) is (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C=C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is QDVMFMJBOQTCGJ-CYDGBPFRSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-13,16H,1-7H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 300.47 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 123311702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).