ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate

C23H42O7Si — CID 10671589

IUPACethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(OCOCC[Si](C)(C)C)C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C23H42O7Si/c1-5-27-20(25)9-12-22(28-17-26-13-14-31(2,3)4)15-18(24)21-19(16-22)29-23(30-21)10-7-6-8-11-23/h18-19,21,24H,5-17H2,1-4H3/t18-,19-,21+,22-/m1/s1
InChIKeyVAJTVKSAUKCQAJ-KRXUUXHPSA-N
MW458.67 g/mol
LogP4.00
Rot. Bonds10

About ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate

ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate (PubChem CID 10671589) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate
PubChem CID10671589
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Nameethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(OCOCC[Si](C)(C)C)C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C23H42O7Si/c1-5-27-20(25)9-12-22(28-17-26-13-14-31(2,3)4)15-18(24)21-19(16-22)29-23(30-21)10-7-6-8-11-23/h18-19,21,24H,5-17H2,1-4H3/t18-,19-,21+,22-/m1/s1
InChIKeyVAJTVKSAUKCQAJ-KRXUUXHPSA-N
XLogP4.00
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate?
The IUPAC name of ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate (CID 10671589) is ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate is CCOC(=O)CC[C@@]1(OCOCC[Si](C)(C)C)C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate?
The InChIKey is VAJTVKSAUKCQAJ-KRXUUXHPSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-5-27-20(25)9-12-22(28-17-26-13-14-31(2,3)4)15-18(24)21-19(16-22)29-23(30-21)10-7-6-8-11-23/h18-19,21,24H,5-17H2,1-4H3/t18-,19-,21+,22-/m1/s1.
What are the key properties of ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate?
ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate has a molecular weight of 458.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate is sourced from PubChem (CID 10671589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).