[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate

C18H32O5 — CID 10853743

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-16(20)23-15-13-22-17-14(19)12-21-18(15)17/h14-15,17-19H,2-13H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKeyCEZONBVMFRWNCJ-CYGHRXIMSA-N
MW328.45 g/mol
LogP2.98
Rot. Bonds11

About [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate (PubChem CID 10853743) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate
PubChem CID10853743
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-16(20)23-15-13-22-17-14(19)12-21-18(15)17/h14-15,17-19H,2-13H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKeyCEZONBVMFRWNCJ-CYGHRXIMSA-N
XLogP2.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate (CID 10853743) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate?
The InChIKey is CEZONBVMFRWNCJ-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-16(20)23-15-13-22-17-14(19)12-21-18(15)17/h14-15,17-19H,2-13H2,1H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate?
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate has a molecular weight of 328.45 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate is sourced from PubChem (CID 10853743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).