methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate

C25H34O4S — CID 100982338

IUPACmethyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCCCCCCC[C@H](C1=O)[C@]1(C)O[C@H]2C[C@H]1Sc1ccccc1
InChIInChI=1S/C25H34O4S/c1-24-19-15-11-6-4-3-5-7-12-16-25(22(19)26,23(27)28-2)20(29-24)17-21(24)30-18-13-9-8-10-14-18/h8-10,13-14,19-21H,3-7,11-12,15-17H2,1-2H3/t19-,20+,21-,24+,25-/m1/s1
InChIKeyNCSMNMOMXNZYCB-DCDJFBNSSA-N
MW430.61 g/mol
LogP5.58
Rot. Bonds3

About methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate

methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate (PubChem CID 100982338) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
PubChem CID100982338
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Namemethyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCCCCCCC[C@H](C1=O)[C@]1(C)O[C@H]2C[C@H]1Sc1ccccc1
InChIInChI=1S/C25H34O4S/c1-24-19-15-11-6-4-3-5-7-12-16-25(22(19)26,23(27)28-2)20(29-24)17-21(24)30-18-13-9-8-10-14-18/h8-10,13-14,19-21H,3-7,11-12,15-17H2,1-2H3/t19-,20+,21-,24+,25-/m1/s1
InChIKeyNCSMNMOMXNZYCB-DCDJFBNSSA-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 (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-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 (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The IUPAC name of methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate (CID 100982338) is methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate.
What is the SMILES notation for methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The canonical SMILES for methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate is COC(=O)[C@@]12CCCCCCCCC[C@H](C1=O)[C@]1(C)O[C@H]2C[C@H]1Sc1ccccc1.
What is the InChIKey of methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The InChIKey is NCSMNMOMXNZYCB-DCDJFBNSSA-N. The full InChI is InChI=1S/C25H34O4S/c1-24-19-15-11-6-4-3-5-7-12-16-25(22(19)26,23(27)28-2)20(29-24)17-21(24)30-18-13-9-8-10-14-18/h8-10,13-14,19-21H,3-7,11-12,15-17H2,1-2H3/t19-,20+,21-,24+,25-/m1/s1.
What are the key properties of methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-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 (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate is sourced from PubChem (CID 100982338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).