3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol

C15H27NO6 — CID 57295915

IUPAC3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol
SMILESCC1(C)OC[C@H]([C@H]2O[C@]3(CCCO)OC(C)(C)O[C@@H]3[C@H]2N)O1
InChIInChI=1S/C15H27NO6/c1-13(2)18-8-9(19-13)11-10(16)12-15(20-11,6-5-7-17)22-14(3,4)21-12/h9-12,17H,5-8,16H2,1-4H3/t9-,10+,11-,12-,15-/m1/s1
InChIKeyJAPUVTSICXJFSM-NVGYGPBWSA-N
MW317.38 g/mol
LogP0.48
Rot. Bonds4

About 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol

3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol (PubChem CID 57295915) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol
PubChem CID57295915
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol
SMILESCC1(C)OC[C@H]([C@H]2O[C@]3(CCCO)OC(C)(C)O[C@@H]3[C@H]2N)O1
InChIInChI=1S/C15H27NO6/c1-13(2)18-8-9(19-13)11-10(16)12-15(20-11,6-5-7-17)22-14(3,4)21-12/h9-12,17H,5-8,16H2,1-4H3/t9-,10+,11-,12-,15-/m1/s1
InChIKeyJAPUVTSICXJFSM-NVGYGPBWSA-N
XLogP0.48
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol with MolForge

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Related Compounds

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CID 117066508
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-ol
CID 11652206
[2,2-dimethyl-5-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)-1,3-dioxolan-4-yl]methanol
CID 500372
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
CID 21029654
(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
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[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol?
The IUPAC name of 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol (CID 57295915) is 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol?
The canonical SMILES for 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol is CC1(C)OC[C@H]([C@H]2O[C@]3(CCCO)OC(C)(C)O[C@@H]3[C@H]2N)O1.
What is the InChIKey of 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol?
The InChIKey is JAPUVTSICXJFSM-NVGYGPBWSA-N. The full InChI is InChI=1S/C15H27NO6/c1-13(2)18-8-9(19-13)11-10(16)12-15(20-11,6-5-7-17)22-14(3,4)21-12/h9-12,17H,5-8,16H2,1-4H3/t9-,10+,11-,12-,15-/m1/s1.
What are the key properties of 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol?
3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol has a molecular weight of 317.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5S,6S,6aR)-6-amino-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propan-1-ol is sourced from PubChem (CID 57295915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).