(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione

C19H18O4S — CID 134973794

IUPAC(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
SMILESC[C@]12CC=C[C@H](C1)OC1=C(C(=O)O[C@@]1(C)Sc1ccccc1)C2=O
InChIInChI=1S/C19H18O4S/c1-18-10-6-7-12(11-18)22-16-14(15(18)20)17(21)23-19(16,2)24-13-8-4-3-5-9-13/h3-9,12H,10-11H2,1-2H3/t12-,18+,19+/m1/s1
InChIKeyIWZPMCYVARKGLS-HQOQDVMHSA-N
MW342.42 g/mol
LogP3.63
Rot. Bonds2

About (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione

(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione (PubChem CID 134973794) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione.

Molecular Properties

Compound Name(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
PubChem CID134973794
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
SMILESC[C@]12CC=C[C@H](C1)OC1=C(C(=O)O[C@@]1(C)Sc1ccccc1)C2=O
InChIInChI=1S/C19H18O4S/c1-18-10-6-7-12(11-18)22-16-14(15(18)20)17(21)23-19(16,2)24-13-8-4-3-5-9-13/h3-9,12H,10-11H2,1-2H3/t12-,18+,19+/m1/s1
InChIKeyIWZPMCYVARKGLS-HQOQDVMHSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione with MolForge

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Related Compounds

methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate
CID 134916320
methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10521682
methyl (1R,5S)-3-acetyloxy-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10736493
methyl (1S,5R,7R)-3-acetyloxy-5-methyl-7-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10760142
methyl (1R,5R,6S)-3-acetyloxy-5-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10807665
(1S,4S,9S,11S,12S)-11,12-dihydroxy-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]tridec-3(7)-ene-6,8-dione
CID 11153086

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
The IUPAC name of (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione (CID 134973794) is (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione.
What is the SMILES notation for (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
The canonical SMILES for (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione is C[C@]12CC=C[C@H](C1)OC1=C(C(=O)O[C@@]1(C)Sc1ccccc1)C2=O.
What is the InChIKey of (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
The InChIKey is IWZPMCYVARKGLS-HQOQDVMHSA-N. The full InChI is InChI=1S/C19H18O4S/c1-18-10-6-7-12(11-18)22-16-14(15(18)20)17(21)23-19(16,2)24-13-8-4-3-5-9-13/h3-9,12H,10-11H2,1-2H3/t12-,18+,19+/m1/s1.
What are the key properties of (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione has a molecular weight of 342.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione is sourced from PubChem (CID 134973794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).