2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid

C8H12O6 — CID 70362900

IUPAC2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid
SMILESO=C(O)C[C@]12OC[C@@H](O)[C@H]1OC[C@@H]2O
InChIInChI=1S/C8H12O6/c9-4-2-14-8(1-6(11)12)5(10)3-13-7(4)8/h4-5,7,9-10H,1-3H2,(H,11,12)/t4-,5+,7-,8-/m1/s1
InChIKeyACLXJNBDIMFWGG-IXROVEORSA-N
MW204.18 g/mol
LogP-1.65
Rot. Bonds2

About 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid

2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid (PubChem CID 70362900) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid
PubChem CID70362900
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid
SMILESO=C(O)C[C@]12OC[C@@H](O)[C@H]1OC[C@@H]2O
InChIInChI=1S/C8H12O6/c9-4-2-14-8(1-6(11)12)5(10)3-13-7(4)8/h4-5,7,9-10H,1-3H2,(H,11,12)/t4-,5+,7-,8-/m1/s1
InChIKeyACLXJNBDIMFWGG-IXROVEORSA-N
XLogP-1.65
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
The IUPAC name of 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid (CID 70362900) is 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid is O=C(O)C[C@]12OC[C@@H](O)[C@H]1OC[C@@H]2O.
What is the InChIKey of 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
The InChIKey is ACLXJNBDIMFWGG-IXROVEORSA-N. The full InChI is InChI=1S/C8H12O6/c9-4-2-14-8(1-6(11)12)5(10)3-13-7(4)8/h4-5,7,9-10H,1-3H2,(H,11,12)/t4-,5+,7-,8-/m1/s1.
What are the key properties of 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid has a molecular weight of 204.18 g/mol, XLogP of -1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid is sourced from PubChem (CID 70362900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).