3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

C18H28O9 — CID 89194671

IUPAC3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILESC=CCCCCCC(O)C1OC(O)CC1C1(O)C(=O)OC2C(O)COC21O
InChIInChI=1S/C18H28O9/c1-2-3-4-5-6-7-11(19)14-10(8-13(21)26-14)17(23)16(22)27-15-12(20)9-25-18(15,17)24/h2,10-15,19-21,23-24H,1,3-9H2
InChIKeyMKOXUQOOLLFQRM-UHFFFAOYSA-N
MW388.41 g/mol
LogP-1.06
Rot. Bonds8

About 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one (PubChem CID 89194671) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
PubChem CID89194671
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILESC=CCCCCCC(O)C1OC(O)CC1C1(O)C(=O)OC2C(O)COC21O
InChIInChI=1S/C18H28O9/c1-2-3-4-5-6-7-11(19)14-10(8-13(21)26-14)17(23)16(22)27-15-12(20)9-25-18(15,17)24/h2,10-15,19-21,23-24H,1,3-9H2
InChIKeyMKOXUQOOLLFQRM-UHFFFAOYSA-N
XLogP-1.06
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one (CID 89194671) is 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one is C=CCCCCCC(O)C1OC(O)CC1C1(O)C(=O)OC2C(O)COC21O.
What is the InChIKey of 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is MKOXUQOOLLFQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9/c1-2-3-4-5-6-7-11(19)14-10(8-13(21)26-14)17(23)16(22)27-15-12(20)9-25-18(15,17)24/h2,10-15,19-21,23-24H,1,3-9H2.
What are the key properties of 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 388.41 g/mol, XLogP of -1.06, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 89194671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).