S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate

C14H16O4S — CID 10684153

IUPACS-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
SMILESCO[C@]12OC[C@@H]3C=CC[C@](C(=O)SC)(C=CC1=O)[C@@H]32
InChIInChI=1S/C14H16O4S/c1-17-14-10(15)5-7-13(12(16)19-2)6-3-4-9(8-18-14)11(13)14/h3-5,7,9,11H,6,8H2,1-2H3/t9-,11+,13-,14-/m0/s1
InChIKeyIFYCHTGKFYCJIQ-HYKPAMGXSA-N
MW280.35 g/mol
LogP1.57
Rot. Bonds2

About S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate

S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate (PubChem CID 10684153) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate.

Molecular Properties

Compound NameS-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
PubChem CID10684153
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC NameS-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
SMILESCO[C@]12OC[C@@H]3C=CC[C@](C(=O)SC)(C=CC1=O)[C@@H]32
InChIInChI=1S/C14H16O4S/c1-17-14-10(15)5-7-13(12(16)19-2)6-3-4-9(8-18-14)11(13)14/h3-5,7,9,11H,6,8H2,1-2H3/t9-,11+,13-,14-/m0/s1
InChIKeyIFYCHTGKFYCJIQ-HYKPAMGXSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate with MolForge

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Related Compounds

(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186
methyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11065763
methyl (1R,4R,8S,12R)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11579994
(1R,4R,8R,12S)-1-methoxy-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11615592
methyl (1S,4S,8R,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 101384761
methyl (1S,4S,7R,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 101384762
methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 101384764
(1S,4S,8S,12S)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 101706323
S-methyl (1R,4R,8S,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carbothioate
CID 101941003
S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
CID 101941004

Frequently Asked Questions

What is the IUPAC name of S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
The IUPAC name of S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate (CID 10684153) is S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate.
What is the SMILES notation for S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
The canonical SMILES for S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate is CO[C@]12OC[C@@H]3C=CC[C@](C(=O)SC)(C=CC1=O)[C@@H]32.
What is the InChIKey of S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
The InChIKey is IFYCHTGKFYCJIQ-HYKPAMGXSA-N. The full InChI is InChI=1S/C14H16O4S/c1-17-14-10(15)5-7-13(12(16)19-2)6-3-4-9(8-18-14)11(13)14/h3-5,7,9,11H,6,8H2,1-2H3/t9-,11+,13-,14-/m0/s1.
What are the key properties of S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate has a molecular weight of 280.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate is sourced from PubChem (CID 10684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).