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

C10H16O5 — CID 166975647

IUPAC[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](C=COC2(CO)CO)O1
InChIInChI=1S/C10H16O5/c1-9(2)14-7-3-4-13-10(5-11,6-12)8(7)15-9/h3-4,7-8,11-12H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyDQUMNGRRDQJGLP-HTQZYQBOSA-N
MW216.23 g/mol
LogP-0.23
Rot. Bonds2

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

[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 166975647) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID166975647
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](C=COC2(CO)CO)O1
InChIInChI=1S/C10H16O5/c1-9(2)14-7-3-4-13-10(5-11,6-12)8(7)15-9/h3-4,7-8,11-12H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyDQUMNGRRDQJGLP-HTQZYQBOSA-N
XLogP-0.23
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 11321372
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 10943172
(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391654
(3aS,4S,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391657
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
CID 53388455
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
2,2-dimethyl-4H-1,3-dioxin-4-ol
CID 70466682
(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396
(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 10710402
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
CID 158335466

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 166975647) is [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CC1(C)O[C@@H]2[C@@H](C=COC2(CO)CO)O1.
What is the InChIKey of [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is DQUMNGRRDQJGLP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16O5/c1-9(2)14-7-3-4-13-10(5-11,6-12)8(7)15-9/h3-4,7-8,11-12H,5-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 216.23 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 166975647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).