[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

C11H18O5 — CID 10933276

IUPAC[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O5/c1-6(12)14-5-7-4-8(13)10-9(7)15-11(2,3)16-10/h7-10,13H,4-5H2,1-3H3/t7-,8-,9-,10+/m1/s1
InChIKeyGMWYRBGGOXWBSH-KYXWUPHJSA-N
MW230.26 g/mol
LogP0.45
Rot. Bonds2

About [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 10933276) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
PubChem CID10933276
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O5/c1-6(12)14-5-7-4-8(13)10-9(7)15-11(2,3)16-10/h7-10,13H,4-5H2,1-3H3/t7-,8-,9-,10+/m1/s1
InChIKeyGMWYRBGGOXWBSH-KYXWUPHJSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (CID 10933276) is [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is GMWYRBGGOXWBSH-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H18O5/c1-6(12)14-5-7-4-8(13)10-9(7)15-11(2,3)16-10/h7-10,13H,4-5H2,1-3H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 230.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 10933276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).