(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

C19H20O6S — CID 11153086

IUPAC(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
SMILESC[C@]12C[C@H](OC3=C(C(=O)O[C@@]3(C)Sc3ccccc3)C1=O)[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C19H20O6S/c1-18-8-11(20)14(21)12(9-18)24-16-13(15(18)22)17(23)25-19(16,2)26-10-6-4-3-5-7-10/h3-7,11-12,14,20-21H,8-9H2,1-2H3/t11-,12-,14-,18-,19-/m0/s1
InChIKeyMVZXONRNMFMPFC-UPEVVCSUSA-N
MW376.43 g/mol
LogP1.80
Rot. Bonds2

About (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

(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 (PubChem CID 11153086) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11153086
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name(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
SMILESC[C@]12C[C@H](OC3=C(C(=O)O[C@@]3(C)Sc3ccccc3)C1=O)[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C19H20O6S/c1-18-8-11(20)14(21)12(9-18)24-16-13(15(18)22)17(23)25-19(16,2)26-10-6-4-3-5-7-10/h3-7,11-12,14,20-21H,8-9H2,1-2H3/t11-,12-,14-,18-,19-/m0/s1
InChIKeyMVZXONRNMFMPFC-UPEVVCSUSA-N
XLogP1.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@H](OC3=C(C(=O)O[C@@]3(C)Sc3ccccc3)C1=O)[C@@H](O)[C@@H](O)C2.
What is the InChIKey of (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?
The InChIKey is MVZXONRNMFMPFC-UPEVVCSUSA-N. The full InChI is InChI=1S/C19H20O6S/c1-18-8-11(20)14(21)12(9-18)24-16-13(15(18)22)17(23)25-19(16,2)26-10-6-4-3-5-7-10/h3-7,11-12,14,20-21H,8-9H2,1-2H3/t11-,12-,14-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.43 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11153086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).