(4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol

C8H14O3S — CID 15064749

IUPAC(4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
SMILESO=S1(=O)CC[C@@H](O)[C@H]2CCC[C@@H]21
InChIInChI=1S/C8H14O3S/c9-7-4-5-12(10,11)8-3-1-2-6(7)8/h6-9H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyQHLQGECPJDNMAJ-PRJMDXOYSA-N
MW190.26 g/mol
LogP0.33
Rot. Bonds

About (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol

(4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol (PubChem CID 15064749) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol.

Molecular Properties

Compound Name(4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
PubChem CID15064749
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
SMILESO=S1(=O)CC[C@@H](O)[C@H]2CCC[C@@H]21
InChIInChI=1S/C8H14O3S/c9-7-4-5-12(10,11)8-3-1-2-6(7)8/h6-9H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyQHLQGECPJDNMAJ-PRJMDXOYSA-N
XLogP0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol with MolForge

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Related Compounds

(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol
CID 15064760
(1S)-2-tert-butylsulfonyl-1-cyclopentylethanol
CID 164968178
(1R)-1-cyclopentyl-2-propan-2-ylsulfonylethanol
CID 167557282
(1R)-2-tert-butylsulfonyl-1-cyclopentylethanol
CID 167597329
(4R,4aS,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
CID 15064747
1-Cyclopentyl-3-methylsulfonylpropan-1-ol
CID 62607097
1-Cyclopentyl-4-methylsulfonylbutan-1-ol
CID 63192124
1-Cyclopentyl-4-ethylsulfonylbutan-1-ol
CID 65097658
1-(1,1-Dioxothian-3-yl)butan-1-ol
CID 83050819
Cyclopentyl-(1,1-dioxothietan-2-yl)methanol
CID 84067429
Cyclopentyl-(1,1-dioxothian-2-yl)methanol
CID 84068940
1,1-Dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
CID 85613418

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol?
The IUPAC name of (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol (CID 15064749) is (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol.
What is the SMILES notation for (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol?
The canonical SMILES for (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol is O=S1(=O)CC[C@@H](O)[C@H]2CCC[C@@H]21.
What is the InChIKey of (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol?
The InChIKey is QHLQGECPJDNMAJ-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H14O3S/c9-7-4-5-12(10,11)8-3-1-2-6(7)8/h6-9H,1-5H2/t6-,7-,8+/m1/s1.
What are the key properties of (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol?
(4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol has a molecular weight of 190.26 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol is sourced from PubChem (CID 15064749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).