(3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one

C14H20O5S2 — CID 139039627

IUPAC(3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
SMILESO=C1CCSC[C@@H]1[C@@H]1O[C@@H](O)[C@@H]2CSC[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+/m0/s1
InChIKeyXJUPMNNCIORQJS-CWUQZGLOSA-N
MW332.44 g/mol
LogP0.75
Rot. Bonds1

About (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one

(3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one (PubChem CID 139039627) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one.

Molecular Properties

Compound Name(3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
PubChem CID139039627
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name(3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
SMILESO=C1CCSC[C@@H]1[C@@H]1O[C@@H](O)[C@@H]2CSC[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+/m0/s1
InChIKeyXJUPMNNCIORQJS-CWUQZGLOSA-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 (3R)-3-[(1'R,2'S,4'R,5'S)-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
The IUPAC name of (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one (CID 139039627) is (3R)-3-[(1'R,2'S,4'R,5'S)-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 (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
The canonical SMILES for (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one is O=C1CCSC[C@@H]1[C@@H]1O[C@@H](O)[C@@H]2CSC[C@H]1C21OCCO1.
What is the InChIKey of (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
The InChIKey is XJUPMNNCIORQJS-CWUQZGLOSA-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+/m0/s1.
What are the key properties of (3R)-3-[(1'R,2'S,4'R,5'S)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one?
(3R)-3-[(1'R,2'S,4'R,5'S)-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 (3R)-3-[(1'R,2'S,4'R,5'S)-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 139039627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).