1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone

C16H20O6 — CID 14321477

IUPAC1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CO)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H20O6/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,12-15,17H,8-9H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyNWYXCRGEPYAXQU-LXTVHRRPSA-N
MW308.33 g/mol
LogP1.01
Rot. Bonds5

About 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone (PubChem CID 14321477) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
PubChem CID14321477
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CO)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H20O6/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,12-15,17H,8-9H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyNWYXCRGEPYAXQU-LXTVHRRPSA-N
XLogP1.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone (CID 14321477) is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone is CC1(C)O[C@H]2O[C@H](C(=O)CO)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
The InChIKey is NWYXCRGEPYAXQU-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H20O6/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,12-15,17H,8-9H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone has a molecular weight of 308.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 14321477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).