(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane

C21H36O7S2 — CID 134936622

IUPAC(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane
SMILESCOCO[C@@H]([C@@H]1OC2(CC[C@@H]1OCOC)SCCCS2)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H36O7S2/c1-22-14-24-16-7-10-21(29-11-6-12-30-21)28-19(16)18(25-15-23-2)17-13-26-20(27-17)8-4-3-5-9-20/h16-19H,3-15H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyBQUPFOWYQVMWJK-WJFTUGDTSA-N
MW464.65 g/mol
LogP3.74
Rot. Bonds8

About (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane

(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane (PubChem CID 134936622) has the molecular formula C21H36O7S2 and a molecular weight of 464.65 g/mol. Its IUPAC name is (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane.

Molecular Properties

Compound Name(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane
PubChem CID134936622
Molecular FormulaC21H36O7S2
Molecular Weight464.65 g/mol
Exact Mass464.19
IUPAC Name(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane
SMILESCOCO[C@@H]([C@@H]1OC2(CC[C@@H]1OCOC)SCCCS2)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H36O7S2/c1-22-14-24-16-7-10-21(29-11-6-12-30-21)28-19(16)18(25-15-23-2)17-13-26-20(27-17)8-4-3-5-9-20/h16-19H,3-15H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyBQUPFOWYQVMWJK-WJFTUGDTSA-N
XLogP3.74
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane 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 (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane?
The IUPAC name of (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane (CID 134936622) is (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane.
What is the SMILES notation for (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane?
The canonical SMILES for (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane is COCO[C@@H]([C@@H]1OC2(CC[C@@H]1OCOC)SCCCS2)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane?
The InChIKey is BQUPFOWYQVMWJK-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H36O7S2/c1-22-14-24-16-7-10-21(29-11-6-12-30-21)28-19(16)18(25-15-23-2)17-13-26-20(27-17)8-4-3-5-9-20/h16-19H,3-15H2,1-2H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane?
(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane has a molecular weight of 464.65 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane is sourced from PubChem (CID 134936622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).