[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

C9H14O4 — CID 10943172

IUPAC[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](C=CO[C@@H]2CO)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-3-4-11-7(5-10)8(6)13-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyXBOGNGNNKYTRED-BWZBUEFSSA-N
MW186.21 g/mol
LogP0.41
Rot. Bonds1

About [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 10943172) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID10943172
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](C=CO[C@@H]2CO)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-3-4-11-7(5-10)8(6)13-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyXBOGNGNNKYTRED-BWZBUEFSSA-N
XLogP0.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 10943172) is [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CC1(C)O[C@@H]2[C@@H](C=CO[C@@H]2CO)O1.
What is the InChIKey of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is XBOGNGNNKYTRED-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-6-3-4-11-7(5-10)8(6)13-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 186.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 10943172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).