[(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate

C19H28O9 — CID 11143837

IUPAC[(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate
SMILESCO[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(O1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H28O9/c1-10(20)23-12-7-8-13(21-6)26-19(12)14(11-9-22-17(2,3)25-11)24-16-15(19)27-18(4,5)28-16/h7-8,11-16H,9H2,1-6H3/t11-,12+,13+,14+,15-,16+,19+/m0/s1
InChIKeyFIYKKJCCXPKXCE-CIOPWYNZSA-N
MW400.42 g/mol
LogP1.24
Rot. Bonds3

About [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate

[(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate (PubChem CID 11143837) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate
PubChem CID11143837
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name[(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate
SMILESCO[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(O1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H28O9/c1-10(20)23-12-7-8-13(21-6)26-19(12)14(11-9-22-17(2,3)25-11)24-16-15(19)27-18(4,5)28-16/h7-8,11-16H,9H2,1-6H3/t11-,12+,13+,14+,15-,16+,19+/m0/s1
InChIKeyFIYKKJCCXPKXCE-CIOPWYNZSA-N
XLogP1.24
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate?
The IUPAC name of [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate (CID 11143837) is [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate.
What is the SMILES notation for [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate?
The canonical SMILES for [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate is CO[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(O1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate?
The InChIKey is FIYKKJCCXPKXCE-CIOPWYNZSA-N. The full InChI is InChI=1S/C19H28O9/c1-10(20)23-12-7-8-13(21-6)26-19(12)14(11-9-22-17(2,3)25-11)24-16-15(19)27-18(4,5)28-16/h7-8,11-16H,9H2,1-6H3/t11-,12+,13+,14+,15-,16+,19+/m0/s1.
What are the key properties of [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate?
[(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate has a molecular weight of 400.42 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3'aR,5R,5'R,6R,6'aR)-5'-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-yl] acetate is sourced from PubChem (CID 11143837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).