methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate

C34H62O5Si2 — CID 122385039

IUPACmethyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]1[C@@]1(C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]1CC2=O
InChIInChI=1S/C34H62O5Si2/c1-22(2)41(23(3)4,24(5)6)39-28-17-18-33(11)27(25(28)7)19-30(35)34(31(36)37-12)20-26(15-16-29(33)34)21-38-40(13,14)32(8,9)10/h15-16,22-29H,17-21H2,1-14H3/t25-,26+,27-,28-,29+,33-,34-/m0/s1
InChIKeyMQUCDCNMLZMPPD-LVMVKEGRSA-N
MW607.04 g/mol
LogP8.95
Rot. Bonds9

About methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate

methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate (PubChem CID 122385039) has the molecular formula C34H62O5Si2 and a molecular weight of 607.04 g/mol. Its IUPAC name is methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate
PubChem CID122385039
Molecular FormulaC34H62O5Si2
Molecular Weight607.04 g/mol
Exact Mass606.41
IUPAC Namemethyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]1[C@@]1(C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]1CC2=O
InChIInChI=1S/C34H62O5Si2/c1-22(2)41(23(3)4,24(5)6)39-28-17-18-33(11)27(25(28)7)19-30(35)34(31(36)37-12)20-26(15-16-29(33)34)21-38-40(13,14)32(8,9)10/h15-16,22-29H,17-21H2,1-14H3/t25-,26+,27-,28-,29+,33-,34-/m0/s1
InChIKeyMQUCDCNMLZMPPD-LVMVKEGRSA-N
XLogP8.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.04
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate?
The IUPAC name of methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate (CID 122385039) is methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate?
The canonical SMILES for methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate is COC(=O)[C@@]12C[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]1[C@@]1(C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]1CC2=O.
What is the InChIKey of methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate?
The InChIKey is MQUCDCNMLZMPPD-LVMVKEGRSA-N. The full InChI is InChI=1S/C34H62O5Si2/c1-22(2)41(23(3)4,24(5)6)39-28-17-18-33(11)27(25(28)7)19-30(35)34(31(36)37-12)20-26(15-16-29(33)34)21-38-40(13,14)32(8,9)10/h15-16,22-29H,17-21H2,1-14H3/t25-,26+,27-,28-,29+,33-,34-/m0/s1.
What are the key properties of methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate?
methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate has a molecular weight of 607.04 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate is sourced from PubChem (CID 122385039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).