(3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one

C9H10O7 — CID 135011714

IUPAC(3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
SMILESO=C1C=C[C@]2(O1)O[C@H]1[C@H](OC(O)[C@@H]1O)C2O
InChIInChI=1S/C9H10O7/c10-3-1-2-9(15-3)7(12)6-5(16-9)4(11)8(13)14-6/h1-2,4-8,11-13H/t4-,5-,6+,7?,8?,9+/m1/s1
InChIKeyPEXMWIKMCUCPFF-CYJMZQMGSA-N
MW230.17 g/mol
LogP-2.37
Rot. Bonds

About (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one

(3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one (PubChem CID 135011714) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one.

Molecular Properties

Compound Name(3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
PubChem CID135011714
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name(3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
SMILESO=C1C=C[C@]2(O1)O[C@H]1[C@H](OC(O)[C@@H]1O)C2O
InChIInChI=1S/C9H10O7/c10-3-1-2-9(15-3)7(12)6-5(16-9)4(11)8(13)14-6/h1-2,4-8,11-13H/t4-,5-,6+,7?,8?,9+/m1/s1
InChIKeyPEXMWIKMCUCPFF-CYJMZQMGSA-N
XLogP-2.37
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-2.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
The IUPAC name of (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one (CID 135011714) is (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one.
What is the SMILES notation for (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
The canonical SMILES for (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one is O=C1C=C[C@]2(O1)O[C@H]1[C@H](OC(O)[C@@H]1O)C2O.
What is the InChIKey of (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
The InChIKey is PEXMWIKMCUCPFF-CYJMZQMGSA-N. The full InChI is InChI=1S/C9H10O7/c10-3-1-2-9(15-3)7(12)6-5(16-9)4(11)8(13)14-6/h1-2,4-8,11-13H/t4-,5-,6+,7?,8?,9+/m1/s1.
What are the key properties of (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
(3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one has a molecular weight of 230.17 g/mol, XLogP of -2.37, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,6aR)-2,3,6-trihydroxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one is sourced from PubChem (CID 135011714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).