propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate

C16H18O7 — CID 174735776

IUPACpropanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate
SMILESCCC(=O)OC(=O)c1cccc([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)c1
InChIInChI=1S/C16H18O7/c1-2-12(18)23-15(19)9-4-3-5-10(6-9)16(20)8-22-13-11(17)7-21-14(13)16/h3-6,11,13-14,17,20H,2,7-8H2,1H3/t11-,13-,14+,16+/m1/s1
InChIKeyKPODNRJBKUVFQF-UYHMYPTGSA-N
MW322.31 g/mol
LogP0.13
Rot. Bonds3

About propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate

propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate (PubChem CID 174735776) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate.

Molecular Properties

Compound Namepropanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate
PubChem CID174735776
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Namepropanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate
SMILESCCC(=O)OC(=O)c1cccc([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)c1
InChIInChI=1S/C16H18O7/c1-2-12(18)23-15(19)9-4-3-5-10(6-9)16(20)8-22-13-11(17)7-21-14(13)16/h3-6,11,13-14,17,20H,2,7-8H2,1H3/t11-,13-,14+,16+/m1/s1
InChIKeyKPODNRJBKUVFQF-UYHMYPTGSA-N
XLogP0.13
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate?
The IUPAC name of propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate (CID 174735776) is propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate.
What is the SMILES notation for propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate?
The canonical SMILES for propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate is CCC(=O)OC(=O)c1cccc([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)c1.
What is the InChIKey of propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate?
The InChIKey is KPODNRJBKUVFQF-UYHMYPTGSA-N. The full InChI is InChI=1S/C16H18O7/c1-2-12(18)23-15(19)9-4-3-5-10(6-9)16(20)8-22-13-11(17)7-21-14(13)16/h3-6,11,13-14,17,20H,2,7-8H2,1H3/t11-,13-,14+,16+/m1/s1.
What are the key properties of propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate?
propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate has a molecular weight of 322.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate is sourced from PubChem (CID 174735776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).