S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate

C28H34O4S — CID 11271284

IUPACS-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate
SMILESCC1(C)C=CC(=O)[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@H](C(=O)Sc2ccccc2)[C@]12COC(=O)C2
InChIInChI=1S/C28H34O4S/c1-25(2)14-13-22(29)27(4)20(25)12-15-26(3)21(27)11-10-19(28(26)16-23(30)32-17-28)24(31)33-18-8-6-5-7-9-18/h5-9,13-14,19-21H,10-12,15-17H2,1-4H3/t19-,20?,21+,26-,27+,28+/m1/s1
InChIKeyQMUAQXNRCLFCFU-ILLKDXPSSA-N
MW466.64 g/mol
LogP5.85
Rot. Bonds2

About S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate

S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate (PubChem CID 11271284) has the molecular formula C28H34O4S and a molecular weight of 466.64 g/mol. Its IUPAC name is S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate.

Molecular Properties

Compound NameS-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate
PubChem CID11271284
Molecular FormulaC28H34O4S
Molecular Weight466.64 g/mol
Exact Mass466.22
IUPAC NameS-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate
SMILESCC1(C)C=CC(=O)[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@H](C(=O)Sc2ccccc2)[C@]12COC(=O)C2
InChIInChI=1S/C28H34O4S/c1-25(2)14-13-22(29)27(4)20(25)12-15-26(3)21(27)11-10-19(28(26)16-23(30)32-17-28)24(31)33-18-8-6-5-7-9-18/h5-9,13-14,19-21H,10-12,15-17H2,1-4H3/t19-,20?,21+,26-,27+,28+/m1/s1
InChIKeyQMUAQXNRCLFCFU-ILLKDXPSSA-N
XLogP5.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate?
The IUPAC name of S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate (CID 11271284) is S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate.
What is the SMILES notation for S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate?
The canonical SMILES for S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate is CC1(C)C=CC(=O)[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@H](C(=O)Sc2ccccc2)[C@]12COC(=O)C2.
What is the InChIKey of S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate?
The InChIKey is QMUAQXNRCLFCFU-ILLKDXPSSA-N. The full InChI is InChI=1S/C28H34O4S/c1-25(2)14-13-22(29)27(4)20(25)12-15-26(3)21(27)11-10-19(28(26)16-23(30)32-17-28)24(31)33-18-8-6-5-7-9-18/h5-9,13-14,19-21H,10-12,15-17H2,1-4H3/t19-,20?,21+,26-,27+,28+/m1/s1.
What are the key properties of S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate?
S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate has a molecular weight of 466.64 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate is sourced from PubChem (CID 11271284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).