(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one

C14H22O5S2 — CID 10860612

IUPAC(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one
SMILESCOCO[C@@H]1CCSC[C@@H]1[C@@H]1OC(=O)O[C@@H]2CCSC[C@@H]12
InChIInChI=1S/C14H22O5S2/c1-16-8-17-11-2-4-20-6-9(11)13-10-7-21-5-3-12(10)18-14(15)19-13/h9-13H,2-8H2,1H3/t9-,10+,11+,12+,13-/m0/s1
InChIKeyAYQTXSZXMRTVAJ-CLPYTZEMSA-N
MW334.46 g/mol
LogP2.39
Rot. Bonds4

About (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one

(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one (PubChem CID 10860612) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one.

Molecular Properties

Compound Name(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one
PubChem CID10860612
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one
SMILESCOCO[C@@H]1CCSC[C@@H]1[C@@H]1OC(=O)O[C@@H]2CCSC[C@@H]12
InChIInChI=1S/C14H22O5S2/c1-16-8-17-11-2-4-20-6-9(11)13-10-7-21-5-3-12(10)18-14(15)19-13/h9-13H,2-8H2,1H3/t9-,10+,11+,12+,13-/m0/s1
InChIKeyAYQTXSZXMRTVAJ-CLPYTZEMSA-N
XLogP2.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one?
The IUPAC name of (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one (CID 10860612) is (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one.
What is the SMILES notation for (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one?
The canonical SMILES for (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one is COCO[C@@H]1CCSC[C@@H]1[C@@H]1OC(=O)O[C@@H]2CCSC[C@@H]12.
What is the InChIKey of (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one?
The InChIKey is AYQTXSZXMRTVAJ-CLPYTZEMSA-N. The full InChI is InChI=1S/C14H22O5S2/c1-16-8-17-11-2-4-20-6-9(11)13-10-7-21-5-3-12(10)18-14(15)19-13/h9-13H,2-8H2,1H3/t9-,10+,11+,12+,13-/m0/s1.
What are the key properties of (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one?
(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one has a molecular weight of 334.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one is sourced from PubChem (CID 10860612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).