[(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate

C21H30O11 — CID 124635785

IUPAC[(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C21H30O11/c1-11(22)26-10-15(27-12(2)23)16-17-18(32-21(31-17)8-6-5-7-9-21)19(28-13(3)24)20(30-16)29-14(4)25/h15-20H,5-10H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyJBDADXGLIABREY-DNDRQTMDSA-N
MW458.46 g/mol
LogP1.15
Rot. Bonds6

About [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate (PubChem CID 124635785) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate
PubChem CID124635785
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name[(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C21H30O11/c1-11(22)26-10-15(27-12(2)23)16-17-18(32-21(31-17)8-6-5-7-9-21)19(28-13(3)24)20(30-16)29-14(4)25/h15-20H,5-10H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyJBDADXGLIABREY-DNDRQTMDSA-N
XLogP1.15
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate (CID 124635785) is [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate?
The InChIKey is JBDADXGLIABREY-DNDRQTMDSA-N. The full InChI is InChI=1S/C21H30O11/c1-11(22)26-10-15(27-12(2)23)16-17-18(32-21(31-17)8-6-5-7-9-21)19(28-13(3)24)20(30-16)29-14(4)25/h15-20H,5-10H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate has a molecular weight of 458.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,4S,6S,7R,7aR)-6,7-diacetyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 124635785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).