(3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

C7H10O5 — CID 102026059

IUPAC(3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESC[C@@]1(O)C(=O)OC[C@H]2OCO[C@H]21
InChIInChI=1S/C7H10O5/c1-7(9)5-4(11-3-12-5)2-10-6(7)8/h4-5,9H,2-3H2,1H3/t4-,5-,7+/m1/s1
InChIKeyYNJPPLXATLKDEI-XAHCXIQSSA-N
MW174.15 g/mol
LogP-0.96
Rot. Bonds

About (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 102026059) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID102026059
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESC[C@@]1(O)C(=O)OC[C@H]2OCO[C@H]21
InChIInChI=1S/C7H10O5/c1-7(9)5-4(11-3-12-5)2-10-6(7)8/h4-5,9H,2-3H2,1H3/t4-,5-,7+/m1/s1
InChIKeyYNJPPLXATLKDEI-XAHCXIQSSA-N
XLogP-0.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Related Compounds

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CID 11458147
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CID 139081909
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CID 537482
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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (CID 102026059) is (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is C[C@@]1(O)C(=O)OC[C@H]2OCO[C@H]21.
What is the InChIKey of (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is YNJPPLXATLKDEI-XAHCXIQSSA-N. The full InChI is InChI=1S/C7H10O5/c1-7(9)5-4(11-3-12-5)2-10-6(7)8/h4-5,9H,2-3H2,1H3/t4-,5-,7+/m1/s1.
What are the key properties of (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 174.15 g/mol, XLogP of -0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-7-hydroxy-7-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 102026059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).