(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one

C21H20O5S — CID 71167550

IUPAC(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one
SMILESO=C1CC2[C@@H](O1)[C@@H]1OC(c3ccccc3)OCC1O[C@H]2Sc1ccccc1
InChIInChI=1S/C21H20O5S/c22-17-11-15-18(25-17)19-16(24-21(15)27-14-9-5-2-6-10-14)12-23-20(26-19)13-7-3-1-4-8-13/h1-10,15-16,18-21H,11-12H2/t15?,16?,18-,19-,20?,21+/m1/s1
InChIKeyXLMSOMOUTLTFCD-WPRGCQQBSA-N
MW384.45 g/mol
LogP3.55
Rot. Bonds3

About (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 71167550) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID71167550
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one
SMILESO=C1CC2[C@@H](O1)[C@@H]1OC(c3ccccc3)OCC1O[C@H]2Sc1ccccc1
InChIInChI=1S/C21H20O5S/c22-17-11-15-18(25-17)19-16(24-21(15)27-14-9-5-2-6-10-14)12-23-20(26-19)13-7-3-1-4-8-13/h1-10,15-16,18-21H,11-12H2/t15?,16?,18-,19-,20?,21+/m1/s1
InChIKeyXLMSOMOUTLTFCD-WPRGCQQBSA-N
XLogP3.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one (CID 71167550) is (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one is O=C1CC2[C@@H](O1)[C@@H]1OC(c3ccccc3)OCC1O[C@H]2Sc1ccccc1.
What is the InChIKey of (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is XLMSOMOUTLTFCD-WPRGCQQBSA-N. The full InChI is InChI=1S/C21H20O5S/c22-17-11-15-18(25-17)19-16(24-21(15)27-14-9-5-2-6-10-14)12-23-20(26-19)13-7-3-1-4-8-13/h1-10,15-16,18-21H,11-12H2/t15?,16?,18-,19-,20?,21+/m1/s1.
What are the key properties of (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 384.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 71167550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).