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

C16H28O5 — CID 44580326

IUPAC(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-19-11-13-15(18)16-12(20-13)10-14(17)21-16/h12-13,15-16,18H,2-11H2,1H3/t12-,13-,15+,16+/m0/s1
InChIKeyBMRSDQYZSUMMFS-WMHQRMGPSA-N
MW300.39 g/mol
LogP2.20
Rot. Bonds10

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

(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 44580326) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID44580326
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-19-11-13-15(18)16-12(20-13)10-14(17)21-16/h12-13,15-16,18H,2-11H2,1H3/t12-,13-,15+,16+/m0/s1
InChIKeyBMRSDQYZSUMMFS-WMHQRMGPSA-N
XLogP2.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.20
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)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 44580326) is (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O.
What is the InChIKey of (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is BMRSDQYZSUMMFS-WMHQRMGPSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-19-11-13-15(18)16-12(20-13)10-14(17)21-16/h12-13,15-16,18H,2-11H2,1H3/t12-,13-,15+,16+/m0/s1.
What are the key properties of (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 300.39 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 44580326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).