S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate

C25H32O4S — CID 88594557

IUPACS-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate
SMILESCOC1CCC23CC[C@H]4C[C@@]4(C12)[C@H](O)C[C@@](C)(SC(=O)c1ccccc1)C(=O)[C@@H]3C
InChIInChI=1S/C25H32O4S/c1-15-21(27)23(2,30-22(28)16-7-5-4-6-8-16)14-19(26)25-13-17(25)9-11-24(15)12-10-18(29-3)20(24)25/h4-8,15,17-20,26H,9-14H2,1-3H3/t15-,17-,18?,19+,20?,23+,24?,25-/m0/s1
InChIKeyWMQSRCNSNODGNJ-OBFOLCRTSA-N
MW428.59 g/mol
LogP4.50
Rot. Bonds3

About S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate

S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate (PubChem CID 88594557) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate
PubChem CID88594557
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC NameS-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate
SMILESCOC1CCC23CC[C@H]4C[C@@]4(C12)[C@H](O)C[C@@](C)(SC(=O)c1ccccc1)C(=O)[C@@H]3C
InChIInChI=1S/C25H32O4S/c1-15-21(27)23(2,30-22(28)16-7-5-4-6-8-16)14-19(26)25-13-17(25)9-11-24(15)12-10-18(29-3)20(24)25/h4-8,15,17-20,26H,9-14H2,1-3H3/t15-,17-,18?,19+,20?,23+,24?,25-/m0/s1
InChIKeyWMQSRCNSNODGNJ-OBFOLCRTSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate?
The IUPAC name of S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate (CID 88594557) is S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate.
What is the SMILES notation for S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate?
The canonical SMILES for S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate is COC1CCC23CC[C@H]4C[C@@]4(C12)[C@H](O)C[C@@](C)(SC(=O)c1ccccc1)C(=O)[C@@H]3C.
What is the InChIKey of S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate?
The InChIKey is WMQSRCNSNODGNJ-OBFOLCRTSA-N. The full InChI is InChI=1S/C25H32O4S/c1-15-21(27)23(2,30-22(28)16-7-5-4-6-8-16)14-19(26)25-13-17(25)9-11-24(15)12-10-18(29-3)20(24)25/h4-8,15,17-20,26H,9-14H2,1-3H3/t15-,17-,18?,19+,20?,23+,24?,25-/m0/s1.
What are the key properties of S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate?
S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate has a molecular weight of 428.59 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-3-oxo-4-tetracyclo[5.4.4.01,8.07,14]pentadecanyl] benzenecarbothioate is sourced from PubChem (CID 88594557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).