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

C15H26O5 — CID 162113574

IUPACtert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O5/c1-14(2,3)18-11(17)7-9-6-10(8-16)13-12(9)19-15(4,5)20-13/h9-10,12-13,16H,6-8H2,1-5H3/t9-,10+,12-,13+/m0/s1
InChIKeyVTGWDYROABUWBZ-JULQROHOSA-N
MW286.37 g/mol
LogP1.87
Rot. Bonds3

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

tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (PubChem CID 162113574) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
PubChem CID162113574
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O5/c1-14(2,3)18-11(17)7-9-6-10(8-16)13-12(9)19-15(4,5)20-13/h9-10,12-13,16H,6-8H2,1-5H3/t9-,10+,12-,13+/m0/s1
InChIKeyVTGWDYROABUWBZ-JULQROHOSA-N
XLogP1.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (CID 162113574) is tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The InChIKey is VTGWDYROABUWBZ-JULQROHOSA-N. The full InChI is InChI=1S/C15H26O5/c1-14(2,3)18-11(17)7-9-6-10(8-16)13-12(9)19-15(4,5)20-13/h9-10,12-13,16H,6-8H2,1-5H3/t9-,10+,12-,13+/m0/s1.
What are the key properties of tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate has a molecular weight of 286.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 162113574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).