methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate

C31H60O5Si2 — CID 162401719

IUPACmethyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate
SMILESCC[Si](CC)(CC)OCC1CC2(C)C(CCC3(C)C2CCC(O[Si](CC)(CC)CC)[C@@H]3CCC(=O)OC)O1
InChIInChI=1S/C31H60O5Si2/c1-10-37(11-2,12-3)34-23-24-22-31(8)27-18-17-26(36-38(13-4,14-5)15-6)25(16-19-29(32)33-9)30(27,7)21-20-28(31)35-24/h24-28H,10-23H2,1-9H3/t24?,25-,26?,27?,28?,30?,31?/m0/s1
InChIKeyQQNMNTXXRNOAQD-WFKYZTNKSA-N
MW568.99 g/mol
LogP8.34
Rot. Bonds14

About methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate

methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate (PubChem CID 162401719) has the molecular formula C31H60O5Si2 and a molecular weight of 568.99 g/mol. Its IUPAC name is methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate
PubChem CID162401719
Molecular FormulaC31H60O5Si2
Molecular Weight568.99 g/mol
Exact Mass568.40
IUPAC Namemethyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate
SMILESCC[Si](CC)(CC)OCC1CC2(C)C(CCC3(C)C2CCC(O[Si](CC)(CC)CC)[C@@H]3CCC(=O)OC)O1
InChIInChI=1S/C31H60O5Si2/c1-10-37(11-2,12-3)34-23-24-22-31(8)27-18-17-26(36-38(13-4,14-5)15-6)25(16-19-29(32)33-9)30(27,7)21-20-28(31)35-24/h24-28H,10-23H2,1-9H3/t24?,25-,26?,27?,28?,30?,31?/m0/s1
InChIKeyQQNMNTXXRNOAQD-WFKYZTNKSA-N
XLogP8.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate?
The IUPAC name of methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate (CID 162401719) is methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate?
The canonical SMILES for methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate is CC[Si](CC)(CC)OCC1CC2(C)C(CCC3(C)C2CCC(O[Si](CC)(CC)CC)[C@@H]3CCC(=O)OC)O1.
What is the InChIKey of methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate?
The InChIKey is QQNMNTXXRNOAQD-WFKYZTNKSA-N. The full InChI is InChI=1S/C31H60O5Si2/c1-10-37(11-2,12-3)34-23-24-22-31(8)27-18-17-26(36-38(13-4,14-5)15-6)25(16-19-29(32)33-9)30(27,7)21-20-28(31)35-24/h24-28H,10-23H2,1-9H3/t24?,25-,26?,27?,28?,30?,31?/m0/s1.
What are the key properties of methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate?
methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate has a molecular weight of 568.99 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate is sourced from PubChem (CID 162401719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).