1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol

C16H27NO5 — CID 11472466

IUPAC1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(C[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C16H27NO5/c18-11-4-8-17(9-5-11)10-12-13(19)14-15(20-12)22-16(21-14)6-2-1-3-7-16/h11-15,18-19H,1-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyGJZCSBWNYGXHPD-LXTVHRRPSA-N
MW313.39 g/mol
LogP0.60
Rot. Bonds2

About 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol

1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol (PubChem CID 11472466) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol
PubChem CID11472466
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(C[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C16H27NO5/c18-11-4-8-17(9-5-11)10-12-13(19)14-15(20-12)22-16(21-14)6-2-1-3-7-16/h11-15,18-19H,1-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyGJZCSBWNYGXHPD-LXTVHRRPSA-N
XLogP0.60
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol (CID 11472466) is 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol is OC1CCN(C[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)CC1.
What is the InChIKey of 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol?
The InChIKey is GJZCSBWNYGXHPD-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H27NO5/c18-11-4-8-17(9-5-11)10-12-13(19)14-15(20-12)22-16(21-14)6-2-1-3-7-16/h11-15,18-19H,1-10H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol?
1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol has a molecular weight of 313.39 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 11472466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).