[(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate

C24H42O6 — CID 69406795

IUPAC[(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OCC21OCCO1
InChIInChI=1S/C24H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-20-18-26-23-22(20)27-19-24(23)28-16-17-29-24/h20,22-23H,2-19H2,1H3/t20-,22-,23+/m1/s1
InChIKeyOJFFPIMCGSSNAG-MZYLBHOOSA-N
MW426.59 g/mol
LogP4.92
Rot. Bonds15

About [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate

[(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate (PubChem CID 69406795) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate.

Molecular Properties

Compound Name[(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate
PubChem CID69406795
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name[(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OCC21OCCO1
InChIInChI=1S/C24H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-20-18-26-23-22(20)27-19-24(23)28-16-17-29-24/h20,22-23H,2-19H2,1H3/t20-,22-,23+/m1/s1
InChIKeyOJFFPIMCGSSNAG-MZYLBHOOSA-N
XLogP4.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate?
The IUPAC name of [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate (CID 69406795) is [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate.
What is the SMILES notation for [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate?
The canonical SMILES for [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OCC21OCCO1.
What is the InChIKey of [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate?
The InChIKey is OJFFPIMCGSSNAG-MZYLBHOOSA-N. The full InChI is InChI=1S/C24H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-20-18-26-23-22(20)27-19-24(23)28-16-17-29-24/h20,22-23H,2-19H2,1H3/t20-,22-,23+/m1/s1.
What are the key properties of [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate?
[(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate has a molecular weight of 426.59 g/mol, XLogP of 4.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan]-3'-yl] hexadecanoate is sourced from PubChem (CID 69406795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).