(2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C12H20O3S2 — CID 88839556

IUPAC(2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCO[C@@H]1C[C@H]2[C@H](C3SCCCS3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C12H20O3S2/c1-14-10-5-7-9(15-10)6-8(13)11(7)12-16-3-2-4-17-12/h7-13H,2-6H2,1H3/t7-,8+,9-,10+,11+/m1/s1
InChIKeyHKQOJMPKTBREJH-XXFSISAASA-N
MW276.42 g/mol
LogP1.94
Rot. Bonds2

About (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 88839556) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID88839556
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name(2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCO[C@@H]1C[C@H]2[C@H](C3SCCCS3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C12H20O3S2/c1-14-10-5-7-9(15-10)6-8(13)11(7)12-16-3-2-4-17-12/h7-13H,2-6H2,1H3/t7-,8+,9-,10+,11+/m1/s1
InChIKeyHKQOJMPKTBREJH-XXFSISAASA-N
XLogP1.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 88839556) is (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CO[C@@H]1C[C@H]2[C@H](C3SCCCS3)[C@@H](O)C[C@H]2O1.
What is the InChIKey of (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is HKQOJMPKTBREJH-XXFSISAASA-N. The full InChI is InChI=1S/C12H20O3S2/c1-14-10-5-7-9(15-10)6-8(13)11(7)12-16-3-2-4-17-12/h7-13H,2-6H2,1H3/t7-,8+,9-,10+,11+/m1/s1.
What are the key properties of (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 276.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4S,5S,6aR)-4-(1,3-dithian-2-yl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 88839556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).