(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol

C12H20O4 — CID 10799359

IUPAC(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol
SMILESOC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
InChIInChI=1S/C12H20O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10?,11+,12+/m0/s1
InChIKeyYXWGYNRARINAQD-DYXFLFRNSA-N
MW228.29 g/mol
LogP1.15
Rot. Bonds1

About (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol

(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol (PubChem CID 10799359) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol.

Molecular Properties

Compound Name(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol
PubChem CID10799359
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol
SMILESOC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
InChIInChI=1S/C12H20O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10?,11+,12+/m0/s1
InChIKeyYXWGYNRARINAQD-DYXFLFRNSA-N
XLogP1.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol?
The IUPAC name of (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol (CID 10799359) is (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol.
What is the SMILES notation for (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol?
The canonical SMILES for (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol is OC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1.
What is the InChIKey of (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol?
The InChIKey is YXWGYNRARINAQD-DYXFLFRNSA-N. The full InChI is InChI=1S/C12H20O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10?,11+,12+/m0/s1.
What are the key properties of (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol?
(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol has a molecular weight of 228.29 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol is sourced from PubChem (CID 10799359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).