ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C38H64O4Si — CID 168664694

IUPACethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C38H64O4Si/c1-13-41-31(40)38-22-20-33(5,6)24-27(38)26-14-15-29-34(7)18-17-30(39)35(8,25-42-43(11,12)32(2,3)4)28(34)16-19-37(29,10)36(26,9)21-23-38/h14,27-29H,13,15-25H2,1-12H3/t27?,28?,29?,34-,35-,36+,37+,38-/m0/s1
InChIKeyCRRFGXZCNYGPAO-SNBXFDNDSA-N
MW613.01 g/mol
LogP9.92
Rot. Bonds5

About ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 168664694) has the molecular formula C38H64O4Si and a molecular weight of 613.01 g/mol. Its IUPAC name is ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID168664694
Molecular FormulaC38H64O4Si
Molecular Weight613.01 g/mol
Exact Mass612.46
IUPAC Nameethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C38H64O4Si/c1-13-41-31(40)38-22-20-33(5,6)24-27(38)26-14-15-29-34(7)18-17-30(39)35(8,25-42-43(11,12)32(2,3)4)28(34)16-19-37(29,10)36(26,9)21-23-38/h14,27-29H,13,15-25H2,1-12H3/t27?,28?,29?,34-,35-,36+,37+,38-/m0/s1
InChIKeyCRRFGXZCNYGPAO-SNBXFDNDSA-N
XLogP9.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.01
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 168664694) is ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is CCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is CRRFGXZCNYGPAO-SNBXFDNDSA-N. The full InChI is InChI=1S/C38H64O4Si/c1-13-41-31(40)38-22-20-33(5,6)24-27(38)26-14-15-29-34(7)18-17-30(39)35(8,25-42-43(11,12)32(2,3)4)28(34)16-19-37(29,10)36(26,9)21-23-38/h14,27-29H,13,15-25H2,1-12H3/t27?,28?,29?,34-,35-,36+,37+,38-/m0/s1.
What are the key properties of ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 613.01 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 168664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).