S-(4-chlorophenyl) (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

C28H33ClO4S — CID 11225814

IUPACS-(4-chlorophenyl) (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)Sc2ccc(Cl)cc2)[C@]12COC(=O)C2
InChIInChI=1S/C28H33ClO4S/c1-25(2)13-12-22(30)27(4)20(25)11-14-26(3)21(27)10-9-19(28(26)15-23(31)33-16-28)24(32)34-18-7-5-17(29)6-8-18/h5-8,12-13,19-21H,9-11,14-16H2,1-4H3/t19-,20?,21+,26-,27+,28+/m1/s1
InChIKeyUUJJPWOHSWCAKY-ILLKDXPSSA-N
MW501.09 g/mol
LogP6.51
Rot. Bonds2

About S-(4-chlorophenyl) (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-(4-chlorophenyl) (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 11225814) has the molecular formula C28H33ClO4S and a molecular weight of 501.09 g/mol. Its IUPAC name is S-(4-chlorophenyl) (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-(4-chlorophenyl) (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 CID11225814
Molecular FormulaC28H33ClO4S
Molecular Weight501.09 g/mol
Exact Mass500.18
IUPAC NameS-(4-chlorophenyl) (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)Sc2ccc(Cl)cc2)[C@]12COC(=O)C2
InChIInChI=1S/C28H33ClO4S/c1-25(2)13-12-22(30)27(4)20(25)11-14-26(3)21(27)10-9-19(28(26)15-23(31)33-16-28)24(32)34-18-7-5-17(29)6-8-18/h5-8,12-13,19-21H,9-11,14-16H2,1-4H3/t19-,20?,21+,26-,27+,28+/m1/s1
InChIKeyUUJJPWOHSWCAKY-ILLKDXPSSA-N
XLogP6.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.09
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(4-chlorophenyl) (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-(4-chlorophenyl) (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-(4-chlorophenyl) (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 11225814) is S-(4-chlorophenyl) (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-(4-chlorophenyl) (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-(4-chlorophenyl) (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)Sc2ccc(Cl)cc2)[C@]12COC(=O)C2.
What is the InChIKey of S-(4-chlorophenyl) (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 UUJJPWOHSWCAKY-ILLKDXPSSA-N. The full InChI is InChI=1S/C28H33ClO4S/c1-25(2)13-12-22(30)27(4)20(25)11-14-26(3)21(27)10-9-19(28(26)15-23(31)33-16-28)24(32)34-18-7-5-17(29)6-8-18/h5-8,12-13,19-21H,9-11,14-16H2,1-4H3/t19-,20?,21+,26-,27+,28+/m1/s1.
What are the key properties of S-(4-chlorophenyl) (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-(4-chlorophenyl) (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 501.09 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) (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 11225814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).