(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one

C28H36O5SSi — CID 10529768

IUPAC(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one
SMILESCC1=C(C)C[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]34CC(S(=O)(=O)c5ccccc5)=CC3=C[C@H](O4)[C@@H]2C1
InChIInChI=1S/C28H36O5SSi/c1-18-13-23-24-15-20-14-22(34(30,31)21-11-9-8-10-12-21)17-27(20,32-24)25(29)28(23,16-19(18)2)33-35(6,7)26(3,4)5/h8-12,14-15,23-24H,13,16-17H2,1-7H3/t23-,24-,27+,28+/m0/s1
InChIKeyUEQSDFFIQXTFTF-KBJUPQRZSA-N
MW512.74 g/mol
LogP5.90
Rot. Bonds4

About (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one

(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one (PubChem CID 10529768) has the molecular formula C28H36O5SSi and a molecular weight of 512.74 g/mol. Its IUPAC name is (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one.

Molecular Properties

Compound Name(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one
PubChem CID10529768
Molecular FormulaC28H36O5SSi
Molecular Weight512.74 g/mol
Exact Mass512.21
IUPAC Name(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one
SMILESCC1=C(C)C[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]34CC(S(=O)(=O)c5ccccc5)=CC3=C[C@H](O4)[C@@H]2C1
InChIInChI=1S/C28H36O5SSi/c1-18-13-23-24-15-20-14-22(34(30,31)21-11-9-8-10-12-21)17-27(20,32-24)25(29)28(23,16-19(18)2)33-35(6,7)26(3,4)5/h8-12,14-15,23-24H,13,16-17H2,1-7H3/t23-,24-,27+,28+/m0/s1
InChIKeyUEQSDFFIQXTFTF-KBJUPQRZSA-N
XLogP5.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one?
The IUPAC name of (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one (CID 10529768) is (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one.
What is the SMILES notation for (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one?
The canonical SMILES for (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one is CC1=C(C)C[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]34CC(S(=O)(=O)c5ccccc5)=CC3=C[C@H](O4)[C@@H]2C1.
What is the InChIKey of (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one?
The InChIKey is UEQSDFFIQXTFTF-KBJUPQRZSA-N. The full InChI is InChI=1S/C28H36O5SSi/c1-18-13-23-24-15-20-14-22(34(30,31)21-11-9-8-10-12-21)17-27(20,32-24)25(29)28(23,16-19(18)2)33-35(6,7)26(3,4)5/h8-12,14-15,23-24H,13,16-17H2,1-7H3/t23-,24-,27+,28+/m0/s1.
What are the key properties of (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one?
(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one has a molecular weight of 512.74 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one is sourced from PubChem (CID 10529768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).