(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one

C45H54O6Si — CID 101453594

IUPAC(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one
SMILESCO[C@H]1C[C@@H]2[C@@H]([C@@H](O)CCC[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)C=C[C@@H]2O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C45H54O6Si/c1-32(51-52(45(2,3)4,35-24-14-8-15-25-35)36-26-16-9-17-27-36)19-18-28-38(46)42-37-31-41(48-5)50-44(34-22-12-7-13-23-34)43(33-20-10-6-11-21-33)49-40(37)30-29-39(42)47/h6-17,20-27,29-30,32,37-38,40-44,46H,18-19,28,31H2,1-5H3/t32-,37-,38-,40-,41+,42-,43+,44+/m0/s1
InChIKeyRVJAHTWBVIXVDJ-ILMLMFSXSA-N
MW719.01 g/mol
LogP8.11
Rot. Bonds12

About (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one

(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one (PubChem CID 101453594) has the molecular formula C45H54O6Si and a molecular weight of 719.01 g/mol. Its IUPAC name is (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one.

Molecular Properties

Compound Name(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one
PubChem CID101453594
Molecular FormulaC45H54O6Si
Molecular Weight719.01 g/mol
Exact Mass718.37
IUPAC Name(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one
SMILESCO[C@H]1C[C@@H]2[C@@H]([C@@H](O)CCC[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)C=C[C@@H]2O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C45H54O6Si/c1-32(51-52(45(2,3)4,35-24-14-8-15-25-35)36-26-16-9-17-27-36)19-18-28-38(46)42-37-31-41(48-5)50-44(34-22-12-7-13-23-34)43(33-20-10-6-11-21-33)49-40(37)30-29-39(42)47/h6-17,20-27,29-30,32,37-38,40-44,46H,18-19,28,31H2,1-5H3/t32-,37-,38-,40-,41+,42-,43+,44+/m0/s1
InChIKeyRVJAHTWBVIXVDJ-ILMLMFSXSA-N
XLogP8.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.01
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one?
The IUPAC name of (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one (CID 101453594) is (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one.
What is the SMILES notation for (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one?
The canonical SMILES for (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one is CO[C@H]1C[C@@H]2[C@@H]([C@@H](O)CCC[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)C=C[C@@H]2O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one?
The InChIKey is RVJAHTWBVIXVDJ-ILMLMFSXSA-N. The full InChI is InChI=1S/C45H54O6Si/c1-32(51-52(45(2,3)4,35-24-14-8-15-25-35)36-26-16-9-17-27-36)19-18-28-38(46)42-37-31-41(48-5)50-44(34-22-12-7-13-23-34)43(33-20-10-6-11-21-33)49-40(37)30-29-39(42)47/h6-17,20-27,29-30,32,37-38,40-44,46H,18-19,28,31H2,1-5H3/t32-,37-,38-,40-,41+,42-,43+,44+/m0/s1.
What are the key properties of (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one?
(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one has a molecular weight of 719.01 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one is sourced from PubChem (CID 101453594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).