(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one

C28H22O4S2 — CID 102325757

IUPAC(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one
SMILESO=C1c2ccccc2OC[C@@]12[C@H](c1cccs1)[C@@H](c1cccs1)[C@@H]1COc3ccccc3[C@@]12O
InChIInChI=1S/C28H22O4S2/c29-26-17-7-1-3-9-20(17)32-16-27(26)25(23-12-6-14-34-23)24(22-11-5-13-33-22)19-15-31-21-10-4-2-8-18(21)28(19,27)30/h1-14,19,24-25,30H,15-16H2/t19-,24+,25+,27+,28+/m0/s1
InChIKeyKRJCKYCCFJSJEF-YBBSJMFESA-N
MW486.61 g/mol
LogP5.85
Rot. Bonds2

About (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one

(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one (PubChem CID 102325757) has the molecular formula C28H22O4S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one.

Molecular Properties

Compound Name(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one
PubChem CID102325757
Molecular FormulaC28H22O4S2
Molecular Weight486.61 g/mol
Exact Mass486.10
IUPAC Name(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one
SMILESO=C1c2ccccc2OC[C@@]12[C@H](c1cccs1)[C@@H](c1cccs1)[C@@H]1COc3ccccc3[C@@]12O
InChIInChI=1S/C28H22O4S2/c29-26-17-7-1-3-9-20(17)32-16-27(26)25(23-12-6-14-34-23)24(22-11-5-13-33-22)19-15-31-21-10-4-2-8-18(21)28(19,27)30/h1-14,19,24-25,30H,15-16H2/t19-,24+,25+,27+,28+/m0/s1
InChIKeyKRJCKYCCFJSJEF-YBBSJMFESA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one?
The IUPAC name of (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one (CID 102325757) is (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one.
What is the SMILES notation for (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one?
The canonical SMILES for (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one is O=C1c2ccccc2OC[C@@]12[C@H](c1cccs1)[C@@H](c1cccs1)[C@@H]1COc3ccccc3[C@@]12O.
What is the InChIKey of (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one?
The InChIKey is KRJCKYCCFJSJEF-YBBSJMFESA-N. The full InChI is InChI=1S/C28H22O4S2/c29-26-17-7-1-3-9-20(17)32-16-27(26)25(23-12-6-14-34-23)24(22-11-5-13-33-22)19-15-31-21-10-4-2-8-18(21)28(19,27)30/h1-14,19,24-25,30H,15-16H2/t19-,24+,25+,27+,28+/m0/s1.
What are the key properties of (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one?
(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one has a molecular weight of 486.61 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one is sourced from PubChem (CID 102325757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).