2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid

C12H20O7 — CID 126723079

IUPAC2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1
InChIInChI=1S/C12H20O7/c13-5-8(15)9-4-12(6-14)10(18-9)2-1-7(19-12)3-11(16)17/h7-10,13-15H,1-6H2,(H,16,17)/t7-,8-,9-,10+,12-/m1/s1
InChIKeyBZNRQHGAQAPEAL-APWOSFEXSA-N
MW276.28 g/mol
LogP-1.12
Rot. Bonds5

About 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid

2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid (PubChem CID 126723079) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
PubChem CID126723079
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1
InChIInChI=1S/C12H20O7/c13-5-8(15)9-4-12(6-14)10(18-9)2-1-7(19-12)3-11(16)17/h7-10,13-15H,1-6H2,(H,16,17)/t7-,8-,9-,10+,12-/m1/s1
InChIKeyBZNRQHGAQAPEAL-APWOSFEXSA-N
XLogP-1.12
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The IUPAC name of 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid (CID 126723079) is 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The canonical SMILES for 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1.
What is the InChIKey of 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The InChIKey is BZNRQHGAQAPEAL-APWOSFEXSA-N. The full InChI is InChI=1S/C12H20O7/c13-5-8(15)9-4-12(6-14)10(18-9)2-1-7(19-12)3-11(16)17/h7-10,13-15H,1-6H2,(H,16,17)/t7-,8-,9-,10+,12-/m1/s1.
What are the key properties of 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid has a molecular weight of 276.28 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid is sourced from PubChem (CID 126723079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).