(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C17H30O5 — CID 44580177

IUPAC(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCCCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H30O5/c1-2-3-4-5-6-7-8-9-10-20-12-14-16(19)17-13(21-14)11-15(18)22-17/h13-14,16-17,19H,2-12H2,1H3/t13-,14-,16+,17+/m0/s1
InChIKeyFPIQEESDWALMJC-XJNFMUPTSA-N
MW314.42 g/mol
LogP2.59
Rot. Bonds11

About (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 44580177) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID44580177
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCCCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H30O5/c1-2-3-4-5-6-7-8-9-10-20-12-14-16(19)17-13(21-14)11-15(18)22-17/h13-14,16-17,19H,2-12H2,1H3/t13-,14-,16+,17+/m0/s1
InChIKeyFPIQEESDWALMJC-XJNFMUPTSA-N
XLogP2.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 44580177) is (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CCCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O.
What is the InChIKey of (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is FPIQEESDWALMJC-XJNFMUPTSA-N. The full InChI is InChI=1S/C17H30O5/c1-2-3-4-5-6-7-8-9-10-20-12-14-16(19)17-13(21-14)11-15(18)22-17/h13-14,16-17,19H,2-12H2,1H3/t13-,14-,16+,17+/m0/s1.
What are the key properties of (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 314.42 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 44580177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).