(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol

C13H24O5 — CID 58077806

IUPAC(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILESCCC[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1
InChIInChI=1S/C13H24O5/c1-2-3-9-4-5-12-13(8-15,18-9)6-11(17-12)10(16)7-14/h9-12,14-16H,2-8H2,1H3/t9-,10+,11+,12-,13+/m0/s1
InChIKeyJJUGMRDYQLAJFF-CKIKVBCHSA-N
MW260.33 g/mol
LogP0.21
Rot. Bonds5

About (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol

(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol (PubChem CID 58077806) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
PubChem CID58077806
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILESCCC[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1
InChIInChI=1S/C13H24O5/c1-2-3-9-4-5-12-13(8-15,18-9)6-11(17-12)10(16)7-14/h9-12,14-16H,2-8H2,1H3/t9-,10+,11+,12-,13+/m0/s1
InChIKeyJJUGMRDYQLAJFF-CKIKVBCHSA-N
XLogP0.21
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol (CID 58077806) is (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol is CCC[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1.
What is the InChIKey of (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
The InChIKey is JJUGMRDYQLAJFF-CKIKVBCHSA-N. The full InChI is InChI=1S/C13H24O5/c1-2-3-9-4-5-12-13(8-15,18-9)6-11(17-12)10(16)7-14/h9-12,14-16H,2-8H2,1H3/t9-,10+,11+,12-,13+/m0/s1.
What are the key properties of (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol has a molecular weight of 260.33 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol is sourced from PubChem (CID 58077806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).