(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid

C17H30O6 — CID 118865721

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C11H20O2.C6H10O4/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-3-1-9-6-4(8)2-10-5(3)6/h2H,1,3-10H2,(H,12,13);3-8H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeyMTRGBJHZKVSIRC-VCDGYCQFSA-N
MW330.42 g/mol
LogP1.88
Rot. Bonds9

About (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid (PubChem CID 118865721) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid
PubChem CID118865721
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C11H20O2.C6H10O4/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-3-1-9-6-4(8)2-10-5(3)6/h2H,1,3-10H2,(H,12,13);3-8H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeyMTRGBJHZKVSIRC-VCDGYCQFSA-N
XLogP1.88
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid (CID 118865721) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid.
What is the SMILES notation for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid?
The InChIKey is MTRGBJHZKVSIRC-VCDGYCQFSA-N. The full InChI is InChI=1S/C11H20O2.C6H10O4/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-3-1-9-6-4(8)2-10-5(3)6/h2H,1,3-10H2,(H,12,13);3-8H,1-2H2/t;3-,4+,5-,6-/m.1/s1.
What are the key properties of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid has a molecular weight of 330.42 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid is sourced from PubChem (CID 118865721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).