(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione

C28H30O3S — CID 11487661

IUPAC(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)[C@@H]1CCCCCCCCCC[C@]1(Sc1ccccc1)O2
InChIInChI=1S/C28H30O3S/c29-25-21-16-11-12-17-22(21)26(30)27-24(25)23-18-10-5-3-1-2-4-6-13-19-28(23,31-27)32-20-14-8-7-9-15-20/h7-9,11-12,14-17,23H,1-6,10,13,18-19H2/t23-,28+/m0/s1
InChIKeyAIVXJOOXGVZGRT-NEKDWFFYSA-N
MW446.61 g/mol
LogP7.37
Rot. Bonds2

About (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione

(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione (PubChem CID 11487661) has the molecular formula C28H30O3S and a molecular weight of 446.61 g/mol. Its IUPAC name is (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione.

Molecular Properties

Compound Name(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione
PubChem CID11487661
Molecular FormulaC28H30O3S
Molecular Weight446.61 g/mol
Exact Mass446.19
IUPAC Name(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)[C@@H]1CCCCCCCCCC[C@]1(Sc1ccccc1)O2
InChIInChI=1S/C28H30O3S/c29-25-21-16-11-12-17-22(21)26(30)27-24(25)23-18-10-5-3-1-2-4-6-13-19-28(23,31-27)32-20-14-8-7-9-15-20/h7-9,11-12,14-17,23H,1-6,10,13,18-19H2/t23-,28+/m0/s1
InChIKeyAIVXJOOXGVZGRT-NEKDWFFYSA-N
XLogP7.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione?
The IUPAC name of (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione (CID 11487661) is (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione.
What is the SMILES notation for (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione?
The canonical SMILES for (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione is O=C1C2=C(C(=O)c3ccccc31)[C@@H]1CCCCCCCCCC[C@]1(Sc1ccccc1)O2.
What is the InChIKey of (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione?
The InChIKey is AIVXJOOXGVZGRT-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H30O3S/c29-25-21-16-11-12-17-22(21)26(30)27-24(25)23-18-10-5-3-1-2-4-6-13-19-28(23,31-27)32-20-14-8-7-9-15-20/h7-9,11-12,14-17,23H,1-6,10,13,18-19H2/t23-,28+/m0/s1.
What are the key properties of (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione?
(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione has a molecular weight of 446.61 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione is sourced from PubChem (CID 11487661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).