3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one

C14H20O5S2 — CID 134838367

IUPAC3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
SMILESO=C1CCSCC1[C@H]1OC(O)C2CSC[C@H]1C21OCCO1
InChIInChI=1S/C14H20O5S2/c15-11-1-4-20-5-8(11)12-9-6-21-7-10(13(16)19-12)14(9)17-2-3-18-14/h8-10,12-13,16H,1-7H2/t8?,9-,10?,12-,13?/m1/s1
InChIKeyXJUPMNNCIORQJS-ZHPSYDNTSA-N
MW332.44 g/mol
LogP0.75
Rot. Bonds1

About 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one

3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one (PubChem CID 134838367) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one.

Molecular Properties

Compound Name3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
PubChem CID134838367
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
SMILESO=C1CCSCC1[C@H]1OC(O)C2CSC[C@H]1C21OCCO1
InChIInChI=1S/C14H20O5S2/c15-11-1-4-20-5-8(11)12-9-6-21-7-10(13(16)19-12)14(9)17-2-3-18-14/h8-10,12-13,16H,1-7H2/t8?,9-,10?,12-,13?/m1/s1
InChIKeyXJUPMNNCIORQJS-ZHPSYDNTSA-N
XLogP0.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one with MolForge

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Related Compounds

(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 98164014
spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 90482556
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11110371
(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one
CID 14992812
3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one
CID 168910186
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
CID 132558128
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
CID 46201434
(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 10899593
2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
CID 177395484
1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one
CID 83914557

Frequently Asked Questions

What is the IUPAC name of 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
The IUPAC name of 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one (CID 134838367) is 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one.
What is the SMILES notation for 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
The canonical SMILES for 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one is O=C1CCSCC1[C@H]1OC(O)C2CSC[C@H]1C21OCCO1.
What is the InChIKey of 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
The InChIKey is XJUPMNNCIORQJS-ZHPSYDNTSA-N. The full InChI is InChI=1S/C14H20O5S2/c15-11-1-4-20-5-8(11)12-9-6-21-7-10(13(16)19-12)14(9)17-2-3-18-14/h8-10,12-13,16H,1-7H2/t8?,9-,10?,12-,13?/m1/s1.
What are the key properties of 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one has a molecular weight of 332.44 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one is sourced from PubChem (CID 134838367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).