(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

C11H18O6 — CID 102205059

IUPAC(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCC(C)O[C@H]1OC(=O)[C@]2(CO)OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O6/c1-6(2)14-8-7-11(5-12,9(13)15-8)17-10(3,4)16-7/h6-8,12H,5H2,1-4H3/t7-,8+,11-/m1/s1
InChIKeyNMDYUUWJUZMKSO-VHSKPIJISA-N
MW246.26 g/mol
LogP0.18
Rot. Bonds3

About (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (PubChem CID 102205059) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
PubChem CID102205059
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCC(C)O[C@H]1OC(=O)[C@]2(CO)OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O6/c1-6(2)14-8-7-11(5-12,9(13)15-8)17-10(3,4)16-7/h6-8,12H,5H2,1-4H3/t7-,8+,11-/m1/s1
InChIKeyNMDYUUWJUZMKSO-VHSKPIJISA-N
XLogP0.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

2-C-Methyl-2,3-O-isopropylidene-D-ribono-1,4-lactone
CID 11019928
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
ethyl (3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 14120156
2,3-O-Isopropylidene-L-apiono-1,4-lactone
CID 101520514
(3aS,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 101944302
propan-2-yl (3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 134916403
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
(3aR,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 10856589
(3aS,6aR)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11019350
2-(2-Tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 13296186
6-(Hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 14427905
(3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 18640086

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (CID 102205059) is (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is CC(C)O[C@H]1OC(=O)[C@]2(CO)OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The InChIKey is NMDYUUWJUZMKSO-VHSKPIJISA-N. The full InChI is InChI=1S/C11H18O6/c1-6(2)14-8-7-11(5-12,9(13)15-8)17-10(3,4)16-7/h6-8,12H,5H2,1-4H3/t7-,8+,11-/m1/s1.
What are the key properties of (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one has a molecular weight of 246.26 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 102205059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).