2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid

C14H22O8 — CID 56635361

IUPAC2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(O)CC(=O)O)O1
InChIInChI=1S/C14H22O8/c1-12(2)18-6-7(20-12)9-14(17,5-8(15)16)10-11(19-9)22-13(3,4)21-10/h7,9-11,17H,5-6H2,1-4H3,(H,15,16)/t7-,9-,10+,11-,14+/m1/s1
InChIKeyAQZGSIBYIHEJPX-PEPRLPHWSA-N
MW318.32 g/mol
LogP0.22
Rot. Bonds3

About 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid

2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid (PubChem CID 56635361) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid
PubChem CID56635361
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(O)CC(=O)O)O1
InChIInChI=1S/C14H22O8/c1-12(2)18-6-7(20-12)9-14(17,5-8(15)16)10-11(19-9)22-13(3,4)21-10/h7,9-11,17H,5-6H2,1-4H3,(H,15,16)/t7-,9-,10+,11-,14+/m1/s1
InChIKeyAQZGSIBYIHEJPX-PEPRLPHWSA-N
XLogP0.22
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid?
The IUPAC name of 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid (CID 56635361) is 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid?
The canonical SMILES for 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid is CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(O)CC(=O)O)O1.
What is the InChIKey of 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid?
The InChIKey is AQZGSIBYIHEJPX-PEPRLPHWSA-N. The full InChI is InChI=1S/C14H22O8/c1-12(2)18-6-7(20-12)9-14(17,5-8(15)16)10-11(19-9)22-13(3,4)21-10/h7,9-11,17H,5-6H2,1-4H3,(H,15,16)/t7-,9-,10+,11-,14+/m1/s1.
What are the key properties of 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid?
2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid has a molecular weight of 318.32 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]acetic acid is sourced from PubChem (CID 56635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).