(3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C22H32O5SSi — CID 102476896

IUPAC(3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESC[C@H]1C[C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c3ccccc3)[C@H]2C(=O)O1
InChIInChI=1S/C22H32O5SSi/c1-15-12-16-13-17(27-29(5,6)22(2,3)4)14-19(20(16)21(23)26-15)28(24,25)18-10-8-7-9-11-18/h7-11,13,15-16,19-20H,12,14H2,1-6H3/t15-,16-,19-,20-/m0/s1
InChIKeyCDIJAMMEDAHAKE-FVCZOJIISA-N
MW436.65 g/mol
LogP4.71
Rot. Bonds4

About (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 102476896) has the molecular formula C22H32O5SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID102476896
Molecular FormulaC22H32O5SSi
Molecular Weight436.65 g/mol
Exact Mass436.17
IUPAC Name(3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESC[C@H]1C[C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c3ccccc3)[C@H]2C(=O)O1
InChIInChI=1S/C22H32O5SSi/c1-15-12-16-13-17(27-29(5,6)22(2,3)4)14-19(20(16)21(23)26-15)28(24,25)18-10-8-7-9-11-18/h7-11,13,15-16,19-20H,12,14H2,1-6H3/t15-,16-,19-,20-/m0/s1
InChIKeyCDIJAMMEDAHAKE-FVCZOJIISA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 102476896) is (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is C[C@H]1C[C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c3ccccc3)[C@H]2C(=O)O1.
What is the InChIKey of (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is CDIJAMMEDAHAKE-FVCZOJIISA-N. The full InChI is InChI=1S/C22H32O5SSi/c1-15-12-16-13-17(27-29(5,6)22(2,3)4)14-19(20(16)21(23)26-15)28(24,25)18-10-8-7-9-11-18/h7-11,13,15-16,19-20H,12,14H2,1-6H3/t15-,16-,19-,20-/m0/s1.
What are the key properties of (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 436.65 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8S,8aR)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 102476896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).