[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate

C14H24O7 — CID 172641810

IUPAC[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1O[C@H](C(O)CO)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C14H24O7/c1-4-5-6-9(17)18-13-12-11(20-14(2,3)21-12)10(19-13)8(16)7-15/h8,10-13,15-16H,4-7H2,1-3H3/t8?,10-,11-,12?,13+/m1/s1
InChIKeyGBOXGZJXWIPQOH-KNYHMHNZSA-N
MW304.34 g/mol
LogP0.32
Rot. Bonds6

About [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate

[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate (PubChem CID 172641810) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate.

Molecular Properties

Compound Name[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate
PubChem CID172641810
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1O[C@H](C(O)CO)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C14H24O7/c1-4-5-6-9(17)18-13-12-11(20-14(2,3)21-12)10(19-13)8(16)7-15/h8,10-13,15-16H,4-7H2,1-3H3/t8?,10-,11-,12?,13+/m1/s1
InChIKeyGBOXGZJXWIPQOH-KNYHMHNZSA-N
XLogP0.32
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 100942208
(4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-hydroxybutan-2-one
CID 101003937
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
(1R)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-6-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 102307668
ethyl 2-amino-3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)propanoate
CID 20759889
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
CID 101014976
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
methyl (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetate
CID 11065232
methyl 2-[(3aR,5S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 122606314
[(3aR,5R,6S,6aR)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 24903503
[(2S,3S,4S,5R,6R)-2-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexadecanoyloxy-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90110930

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate?
The IUPAC name of [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate (CID 172641810) is [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate.
What is the SMILES notation for [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate?
The canonical SMILES for [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate is CCCCC(=O)O[C@H]1O[C@H](C(O)CO)[C@H]2OC(C)(C)OC12.
What is the InChIKey of [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate?
The InChIKey is GBOXGZJXWIPQOH-KNYHMHNZSA-N. The full InChI is InChI=1S/C14H24O7/c1-4-5-6-9(17)18-13-12-11(20-14(2,3)21-12)10(19-13)8(16)7-15/h8,10-13,15-16H,4-7H2,1-3H3/t8?,10-,11-,12?,13+/m1/s1.
What are the key properties of [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate?
[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate has a molecular weight of 304.34 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate is sourced from PubChem (CID 172641810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).