(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one

C24H36O6SSi — CID 134979512

IUPAC(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one
SMILESC=C1C(CS(=O)(=O)c2ccccc2)[C@]2(C)C(=O)O[C@@H](C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36O6SSi/c1-16-19(15-31(26,27)18-12-10-9-11-13-18)24(6)21(28-17(2)29-22(24)25)14-20(16)30-32(7,8)23(3,4)5/h9-13,17,19-21H,1,14-15H2,2-8H3/t17-,19?,20+,21-,24-/m0/s1
InChIKeyRNLJBUFSQSGSSK-NCBNRORJSA-N
MW480.70 g/mol
LogP4.72
Rot. Bonds5

About (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one

(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one (PubChem CID 134979512) has the molecular formula C24H36O6SSi and a molecular weight of 480.70 g/mol. Its IUPAC name is (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one
PubChem CID134979512
Molecular FormulaC24H36O6SSi
Molecular Weight480.70 g/mol
Exact Mass480.20
IUPAC Name(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one
SMILESC=C1C(CS(=O)(=O)c2ccccc2)[C@]2(C)C(=O)O[C@@H](C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36O6SSi/c1-16-19(15-31(26,27)18-12-10-9-11-13-18)24(6)21(28-17(2)29-22(24)25)14-20(16)30-32(7,8)23(3,4)5/h9-13,17,19-21H,1,14-15H2,2-8H3/t17-,19?,20+,21-,24-/m0/s1
InChIKeyRNLJBUFSQSGSSK-NCBNRORJSA-N
XLogP4.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.72
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 (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one with MolForge

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Related Compounds

ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10055566
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10395012
(2S,4aS,5S,7R,8aS)-5-(benzenesulfonylmethyl)-2-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one
CID 10929432
(2S,4aS,5R,7R,8aS)-5-(benzenesulfonylmethyl)-2-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one
CID 11038659

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one?
The IUPAC name of (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one (CID 134979512) is (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one.
What is the SMILES notation for (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one?
The canonical SMILES for (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one is C=C1C(CS(=O)(=O)c2ccccc2)[C@]2(C)C(=O)O[C@@H](C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one?
The InChIKey is RNLJBUFSQSGSSK-NCBNRORJSA-N. The full InChI is InChI=1S/C24H36O6SSi/c1-16-19(15-31(26,27)18-12-10-9-11-13-18)24(6)21(28-17(2)29-22(24)25)14-20(16)30-32(7,8)23(3,4)5/h9-13,17,19-21H,1,14-15H2,2-8H3/t17-,19?,20+,21-,24-/m0/s1.
What are the key properties of (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one?
(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one has a molecular weight of 480.70 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one is sourced from PubChem (CID 134979512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).