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

C11H18O6 — CID 134916403

IUPACpropan-2-yl (3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCC(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O6/c1-5(2)14-9(13)7-6(12)8-10(15-7)17-11(3,4)16-8/h5-8,10,12H,1-4H3/t6-,7-,8+,10+/m0/s1
InChIKeyCZBHDHAGZAPNQU-QHOPCYEYSA-N
MW246.26 g/mol
LogP0.18
Rot. Bonds2

About 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

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 (PubChem CID 134916403) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl (3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID134916403
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namepropan-2-yl (3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCC(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O6/c1-5(2)14-9(13)7-6(12)8-10(15-7)17-11(3,4)16-8/h5-8,10,12H,1-4H3/t6-,7-,8+,10+/m0/s1
InChIKeyCZBHDHAGZAPNQU-QHOPCYEYSA-N
XLogP0.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
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 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 with MolForge

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Launch Full Analysis

Related Compounds

6-Hydroxymethyl-2,2-dimethyl-dihydro-furo(3,4-d)(1,3)dioxol-4-one
CID 500172
2,3-O-Isopropylidene-D-ribonolactone
CID 1268067
(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid
CID 162969000
azane;(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 145948451
azane;(2S,3S,4S,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 145948455
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 390961
(3aS,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 377713
(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 90671176
(2S,3S,4S,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 90671178
(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833
(3aR,6S,6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10560744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is CZBHDHAGZAPNQU-QHOPCYEYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5(2)14-9(13)7-6(12)8-10(15-7)17-11(3,4)16-8/h5-8,10,12H,1-4H3/t6-,7-,8+,10+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 246.26 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134916403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).