(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

C27H42O6SSi — CID 11038659

IUPAC(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
SMILESC=C1[C@@H](CS(=O)(=O)c2ccccc2)[C@]2(C)C(=O)O[C@@H](C(C)(C)C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42O6SSi/c1-18-20(17-34(29,30)19-14-12-11-13-15-19)27(8)22(31-24(25(2,3)4)32-23(27)28)16-21(18)33-35(9,10)26(5,6)7/h11-15,20-22,24H,1,16-17H2,2-10H3/t20-,21-,22+,24+,27+/m1/s1
InChIKeyGMDFNCZYVZUHCA-IVTQMCRDSA-N
MW522.78 g/mol
LogP5.75
Rot. Bonds5

About (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

(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 (PubChem CID 11038659) has the molecular formula C27H42O6SSi and a molecular weight of 522.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11038659
Molecular FormulaC27H42O6SSi
Molecular Weight522.78 g/mol
Exact Mass522.25
IUPAC Name(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
SMILESC=C1[C@@H](CS(=O)(=O)c2ccccc2)[C@]2(C)C(=O)O[C@@H](C(C)(C)C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42O6SSi/c1-18-20(17-34(29,30)19-14-12-11-13-15-19)27(8)22(31-24(25(2,3)4)32-23(27)28)16-21(18)33-35(9,10)26(5,6)7/h11-15,20-22,24H,1,16-17H2,2-10H3/t20-,21-,22+,24+,27+/m1/s1
InChIKeyGMDFNCZYVZUHCA-IVTQMCRDSA-N
XLogP5.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.75
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H](CS(=O)(=O)c2ccccc2)[C@]2(C)C(=O)O[C@@H](C(C)(C)C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is GMDFNCZYVZUHCA-IVTQMCRDSA-N. The full InChI is InChI=1S/C27H42O6SSi/c1-18-20(17-34(29,30)19-14-12-11-13-15-19)27(8)22(31-24(25(2,3)4)32-23(27)28)16-21(18)33-35(9,10)26(5,6)7/h11-15,20-22,24H,1,16-17H2,2-10H3/t20-,21-,22+,24+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.78 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11038659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).