(3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one

C14H22O6 — CID 139072052

IUPAC(3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2C(=O)O[C@@H]([C@]3(C)COC(C)(C)O3)[C@@]2(C)O1
InChIInChI=1S/C14H22O6/c1-11(2)16-7-13(5,19-11)10-14(6)8(9(15)17-10)18-12(3,4)20-14/h8,10H,7H2,1-6H3/t8-,10-,13-,14-/m0/s1
InChIKeyJDPSLMKJNHELNR-LMVZTGKYSA-N
MW286.32 g/mol
LogP1.36
Rot. Bonds1

About (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one

(3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one (PubChem CID 139072052) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
PubChem CID139072052
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2C(=O)O[C@@H]([C@]3(C)COC(C)(C)O3)[C@@]2(C)O1
InChIInChI=1S/C14H22O6/c1-11(2)16-7-13(5,19-11)10-14(6)8(9(15)17-10)18-12(3,4)20-14/h8,10H,7H2,1-6H3/t8-,10-,13-,14-/m0/s1
InChIKeyJDPSLMKJNHELNR-LMVZTGKYSA-N
XLogP1.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one with MolForge

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Related Compounds

2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 135016864
2,3:5,6-Di-O-isopropylidene-D-mannono-1,4-lactone
CID 9943092
2,3:5,6-Di-O-isopropylidene-L-gulono-1,4-lactone
CID 10923201
(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11032561
2,3:5,6-Di-O-isopropylidene-D-talonoic acid-1,4-lactone
CID 11311454
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 12728780
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 11130885
(3aS,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 54148396
2C-Hydroxymethyl-2,3:5,6-di-O-isopropylidene-D-talono-1,4-lactone
CID 92132409
2,2':5,6-Di-O-isopropylidene-2-C-hydroxmethyl-D-talono-1,4-lactone
CID 101743689
methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 134916387

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one (CID 139072052) is (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one is CC1(C)O[C@H]2C(=O)O[C@@H]([C@]3(C)COC(C)(C)O3)[C@@]2(C)O1.
What is the InChIKey of (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
The InChIKey is JDPSLMKJNHELNR-LMVZTGKYSA-N. The full InChI is InChI=1S/C14H22O6/c1-11(2)16-7-13(5,19-11)10-14(6)8(9(15)17-10)18-12(3,4)20-14/h8,10H,7H2,1-6H3/t8-,10-,13-,14-/m0/s1.
What are the key properties of (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
(3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one has a molecular weight of 286.32 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-2,2,3a-trimethyl-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one is sourced from PubChem (CID 139072052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).