(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid

C16H28O5Si — CID 22822076

IUPAC(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C(C(=O)O)[C@H]2C[C@H]1O
InChIInChI=1S/C16H28O5Si/c1-16(2,3)22(4,5)21-8-11-9-6-13(18)14(15(19)20)10(9)7-12(11)17/h9-12,14,17H,6-8H2,1-5H3,(H,19,20)/t9-,10-,11+,12+,14?/m0/s1
InChIKeyIDOZTSDLNOSDLS-PFMSDRGJSA-N
MW328.48 g/mol
LogP2.30
Rot. Bonds4

About (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid

(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid (PubChem CID 22822076) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
PubChem CID22822076
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C(C(=O)O)[C@H]2C[C@H]1O
InChIInChI=1S/C16H28O5Si/c1-16(2,3)22(4,5)21-8-11-9-6-13(18)14(15(19)20)10(9)7-12(11)17/h9-12,14,17H,6-8H2,1-5H3,(H,19,20)/t9-,10-,11+,12+,14?/m0/s1
InChIKeyIDOZTSDLNOSDLS-PFMSDRGJSA-N
XLogP2.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
The IUPAC name of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid (CID 22822076) is (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
The canonical SMILES for (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C(C(=O)O)[C@H]2C[C@H]1O.
What is the InChIKey of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
The InChIKey is IDOZTSDLNOSDLS-PFMSDRGJSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-16(2,3)22(4,5)21-8-11-9-6-13(18)14(15(19)20)10(9)7-12(11)17/h9-12,14,17H,6-8H2,1-5H3,(H,19,20)/t9-,10-,11+,12+,14?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid has a molecular weight of 328.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid is sourced from PubChem (CID 22822076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).