methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate

C25H34O4S — CID 10622545

IUPACmethyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
SMILESCOC(=O)[C@]12CCCCCCCCC[C@@H](C1=O)[C@]1(C)C[C@@H](Sc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H34O4S/c1-24-17-20(30-18-13-9-8-10-14-18)22(29-24)25(23(27)28-2)16-12-7-5-3-4-6-11-15-19(24)21(25)26/h8-10,13-14,19-20,22H,3-7,11-12,15-17H2,1-2H3/t19-,20+,22+,24-,25+/m0/s1
InChIKeyMBHNEQZGLZYCBN-CAWAPHBASA-N
MW430.61 g/mol
LogP5.58
Rot. Bonds3

About methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate

methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate (PubChem CID 10622545) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
PubChem CID10622545
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Namemethyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
SMILESCOC(=O)[C@]12CCCCCCCCC[C@@H](C1=O)[C@]1(C)C[C@@H](Sc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H34O4S/c1-24-17-20(30-18-13-9-8-10-14-18)22(29-24)25(23(27)28-2)16-12-7-5-3-4-6-11-15-19(24)21(25)26/h8-10,13-14,19-20,22H,3-7,11-12,15-17H2,1-2H3/t19-,20+,22+,24-,25+/m0/s1
InChIKeyMBHNEQZGLZYCBN-CAWAPHBASA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The IUPAC name of methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate (CID 10622545) is methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate.
What is the SMILES notation for methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The canonical SMILES for methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate is COC(=O)[C@]12CCCCCCCCC[C@@H](C1=O)[C@]1(C)C[C@@H](Sc3ccccc3)[C@H]2O1.
What is the InChIKey of methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The InChIKey is MBHNEQZGLZYCBN-CAWAPHBASA-N. The full InChI is InChI=1S/C25H34O4S/c1-24-17-20(30-18-13-9-8-10-14-18)22(29-24)25(23(27)28-2)16-12-7-5-3-4-6-11-15-19(24)21(25)26/h8-10,13-14,19-20,22H,3-7,11-12,15-17H2,1-2H3/t19-,20+,22+,24-,25+/m0/s1.
What are the key properties of methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate has a molecular weight of 430.61 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate is sourced from PubChem (CID 10622545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).