(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C17H31NO7 — CID 11035813

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCC(O)CN3CCCCC3)[C@H]2O1
InChIInChI=1S/C17H31NO7/c1-17(2)24-15-14(13(12(21)9-19)23-16(15)25-17)22-10-11(20)8-18-6-4-3-5-7-18/h11-16,19-21H,3-10H2,1-2H3/t11?,12-,13-,14+,15-,16-/m1/s1
InChIKeyKOVITITVOBFHPR-DJCOPSFNSA-N
MW361.44 g/mol
LogP-0.55
Rot. Bonds7

About (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 11035813) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID11035813
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCC(O)CN3CCCCC3)[C@H]2O1
InChIInChI=1S/C17H31NO7/c1-17(2)24-15-14(13(12(21)9-19)23-16(15)25-17)22-10-11(20)8-18-6-4-3-5-7-18/h11-16,19-21H,3-10H2,1-2H3/t11?,12-,13-,14+,15-,16-/m1/s1
InChIKeyKOVITITVOBFHPR-DJCOPSFNSA-N
XLogP-0.55
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1R)-1-[(3aR,5R,6S,6aR)-6-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11729874
(1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11037537
1-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 135041165
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 10317291
[(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
[(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
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
(1R)-1-[(3aR,5S,6R,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11139473
1-[(3aR,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 130182424
(1R)-1-[(3aS,5R,6S,6aS)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11877048
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[(E)-3-phenylprop-2-enoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 101145767
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 11035813) is (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCC(O)CN3CCCCC3)[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is KOVITITVOBFHPR-DJCOPSFNSA-N. The full InChI is InChI=1S/C17H31NO7/c1-17(2)24-15-14(13(12(21)9-19)23-16(15)25-17)22-10-11(20)8-18-6-4-3-5-7-18/h11-16,19-21H,3-10H2,1-2H3/t11?,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 361.44 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 11035813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).