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

C25H34O4S — CID 100982336

IUPACmethyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCCCCCCC[C@@H](C1=O)[C@]1(CSc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C25H34O4S/c1-28-23(27)25-16-11-6-4-2-3-5-10-14-20(22(25)26)24(17-15-21(25)29-24)18-30-19-12-8-7-9-13-19/h7-9,12-13,20-21H,2-6,10-11,14-18H2,1H3/t20-,21-,24+,25+/m0/s1
InChIKeyCKBIYPFTPBVHCE-KXTAGPOFSA-N
MW430.61 g/mol
LogP5.58
Rot. Bonds4

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

methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate (PubChem CID 100982336) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
PubChem CID100982336
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Namemethyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCCCCCCC[C@@H](C1=O)[C@]1(CSc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C25H34O4S/c1-28-23(27)25-16-11-6-4-2-3-5-10-14-20(22(25)26)24(17-15-21(25)29-24)18-30-19-12-8-7-9-13-19/h7-9,12-13,20-21H,2-6,10-11,14-18H2,1H3/t20-,21-,24+,25+/m0/s1
InChIKeyCKBIYPFTPBVHCE-KXTAGPOFSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Related Compounds

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methyl (2S,3R)-3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70685252
methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70683176
methyl (2S,3R)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695772
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
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CID 141738771
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CID 45029453
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CID 134980472
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The IUPAC name of methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate (CID 100982336) is methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate.
What is the SMILES notation for methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The canonical SMILES for methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate is COC(=O)[C@@]12CCCCCCCCC[C@@H](C1=O)[C@]1(CSc3ccccc3)CC[C@@H]2O1.
What is the InChIKey of methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
The InChIKey is CKBIYPFTPBVHCE-KXTAGPOFSA-N. The full InChI is InChI=1S/C25H34O4S/c1-28-23(27)25-16-11-6-4-2-3-5-10-14-20(22(25)26)24(17-15-21(25)29-24)18-30-19-12-8-7-9-13-19/h7-9,12-13,20-21H,2-6,10-11,14-18H2,1H3/t20-,21-,24+,25+/m0/s1.
What are the key properties of methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate?
methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate has a molecular weight of 430.61 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate is sourced from PubChem (CID 100982336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).