[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate

C16H26O7 — CID 10687860

IUPAC[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)O[C@H]1CO[C@@]2(CO)OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H26O7/c1-4-5-6-7-11(18)8-13(19)21-12-9-20-16(10-17)14(12)22-15(2,3)23-16/h12,14,17H,4-10H2,1-3H3/t12-,14-,16-/m0/s1
InChIKeyVZUBRVCPKCCEQH-NOLJZWGESA-N
MW330.38 g/mol
LogP1.31
Rot. Bonds8

About [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate

[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate (PubChem CID 10687860) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate.

Molecular Properties

Compound Name[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate
PubChem CID10687860
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)O[C@H]1CO[C@@]2(CO)OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H26O7/c1-4-5-6-7-11(18)8-13(19)21-12-9-20-16(10-17)14(12)22-15(2,3)23-16/h12,14,17H,4-10H2,1-3H3/t12-,14-,16-/m0/s1
InChIKeyVZUBRVCPKCCEQH-NOLJZWGESA-N
XLogP1.31
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate?
The IUPAC name of [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate (CID 10687860) is [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate.
What is the SMILES notation for [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate?
The canonical SMILES for [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate is CCCCCC(=O)CC(=O)O[C@H]1CO[C@@]2(CO)OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate?
The InChIKey is VZUBRVCPKCCEQH-NOLJZWGESA-N. The full InChI is InChI=1S/C16H26O7/c1-4-5-6-7-11(18)8-13(19)21-12-9-20-16(10-17)14(12)22-15(2,3)23-16/h12,14,17H,4-10H2,1-3H3/t12-,14-,16-/m0/s1.
What are the key properties of [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate?
[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate has a molecular weight of 330.38 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate is sourced from PubChem (CID 10687860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).