[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C21H32O10 — CID 134937286

IUPAC[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(C)(OCC3CCCCC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H32O10/c1-12(22)25-11-16-17(27-13(2)23)18(28-14(3)24)19-20(29-16)31-21(4,30-19)26-10-15-8-6-5-7-9-15/h15-20H,5-11H2,1-4H3/t16-,17-,18+,19-,20-,21?/m1/s1
InChIKeyAWTLXZTVCZVLGG-AVZCSXTLSA-N
MW444.48 g/mol
LogP1.82
Rot. Bonds7

About [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 134937286) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
PubChem CID134937286
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(C)(OCC3CCCCC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H32O10/c1-12(22)25-11-16-17(27-13(2)23)18(28-14(3)24)19-20(29-16)31-21(4,30-19)26-10-15-8-6-5-7-9-15/h15-20H,5-11H2,1-4H3/t16-,17-,18+,19-,20-,21?/m1/s1
InChIKeyAWTLXZTVCZVLGG-AVZCSXTLSA-N
XLogP1.82
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 134937286) is [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OC(C)(OCC3CCCCC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The InChIKey is AWTLXZTVCZVLGG-AVZCSXTLSA-N. The full InChI is InChI=1S/C21H32O10/c1-12(22)25-11-16-17(27-13(2)23)18(28-14(3)24)19-20(29-16)31-21(4,30-19)26-10-15-8-6-5-7-9-15/h15-20H,5-11H2,1-4H3/t16-,17-,18+,19-,20-,21?/m1/s1.
What are the key properties of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 444.48 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 134937286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).