methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate

C40H64O6SSi — CID 134877813

IUPACmethyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate
SMILESCC/C(=C\CC([C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C40H64O6SSi/c1-11-29-19-21-33-32(29)22-23-34(35(33)26-45-48(9,10)40(5,6)7)37(47(42,43)31-16-14-13-15-17-31)25-20-30(12-2)38-27(3)18-24-36(46-38)28(4)39(41)44-8/h13-17,20,22-23,27-29,32-38H,11-12,18-19,21,24-26H2,1-10H3/b30-20+/t27-,28+,29-,32+,33+,34+,35-,36+,37?,38+/m0/s1
InChIKeyOLSGICOVVQNEBV-OLAFPTJASA-N
MW701.10 g/mol
LogP9.42
Rot. Bonds13

About methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate

methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate (PubChem CID 134877813) has the molecular formula C40H64O6SSi and a molecular weight of 701.10 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate
PubChem CID134877813
Molecular FormulaC40H64O6SSi
Molecular Weight701.10 g/mol
Exact Mass700.42
IUPAC Namemethyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate
SMILESCC/C(=C\CC([C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C40H64O6SSi/c1-11-29-19-21-33-32(29)22-23-34(35(33)26-45-48(9,10)40(5,6)7)37(47(42,43)31-16-14-13-15-17-31)25-20-30(12-2)38-27(3)18-24-36(46-38)28(4)39(41)44-8/h13-17,20,22-23,27-29,32-38H,11-12,18-19,21,24-26H2,1-10H3/b30-20+/t27-,28+,29-,32+,33+,34+,35-,36+,37?,38+/m0/s1
InChIKeyOLSGICOVVQNEBV-OLAFPTJASA-N
XLogP9.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.10
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate (CID 134877813) is methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate is CC/C(=C\CC([C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate?
The InChIKey is OLSGICOVVQNEBV-OLAFPTJASA-N. The full InChI is InChI=1S/C40H64O6SSi/c1-11-29-19-21-33-32(29)22-23-34(35(33)26-45-48(9,10)40(5,6)7)37(47(42,43)31-16-14-13-15-17-31)25-20-30(12-2)38-27(3)18-24-36(46-38)28(4)39(41)44-8/h13-17,20,22-23,27-29,32-38H,11-12,18-19,21,24-26H2,1-10H3/b30-20+/t27-,28+,29-,32+,33+,34+,35-,36+,37?,38+/m0/s1.
What are the key properties of methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate?
methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate has a molecular weight of 701.10 g/mol, XLogP of 9.42, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,5S,6R)-6-[(E)-6-[(1S,3aR,4S,5R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-(benzenesulfonyl)hex-3-en-3-yl]-5-methyloxan-2-yl]propanoate is sourced from PubChem (CID 134877813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).