[(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate

C15H24O6 — CID 58242445

IUPAC[(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1C(C)O[C@@H]2OC(C)(C)OC2[C@H]1C
InChIInChI=1S/C15H24O6/c1-8(16)6-7-11(17)19-12-9(2)13-14(18-10(12)3)21-15(4,5)20-13/h9-10,12-14H,6-7H2,1-5H3/t9-,10?,12+,13?,14+/m0/s1
InChIKeyDDYFTJOVBRFIJK-UFWIVVTHSA-N
MW300.35 g/mol
LogP1.80
Rot. Bonds4

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

[(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate (PubChem CID 58242445) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate
PubChem CID58242445
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1C(C)O[C@@H]2OC(C)(C)OC2[C@H]1C
InChIInChI=1S/C15H24O6/c1-8(16)6-7-11(17)19-12-9(2)13-14(18-10(12)3)21-15(4,5)20-13/h9-10,12-14H,6-7H2,1-5H3/t9-,10?,12+,13?,14+/m0/s1
InChIKeyDDYFTJOVBRFIJK-UFWIVVTHSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate?
The IUPAC name of [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate (CID 58242445) is [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate.
What is the SMILES notation for [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate?
The canonical SMILES for [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1C(C)O[C@@H]2OC(C)(C)OC2[C@H]1C.
What is the InChIKey of [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate?
The InChIKey is DDYFTJOVBRFIJK-UFWIVVTHSA-N. The full InChI is InChI=1S/C15H24O6/c1-8(16)6-7-11(17)19-12-9(2)13-14(18-10(12)3)21-15(4,5)20-13/h9-10,12-14H,6-7H2,1-5H3/t9-,10?,12+,13?,14+/m0/s1.
What are the key properties of [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate?
[(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate has a molecular weight of 300.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S)-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 4-oxopentanoate is sourced from PubChem (CID 58242445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).