[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate

C25H46O7 — CID 11826632

IUPAC[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)29-18-19(26)22-21(28)23-24(30-22)32-25(2,3)31-23/h19,21-24,26,28H,4-18H2,1-3H3/t19-,21+,22-,23-,24-/m1/s1
InChIKeyIVFBQCPAQOUQLU-DXVXXHEXSA-N
MW458.64 g/mol
LogP4.61
Rot. Bonds17

About [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate

[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate (PubChem CID 11826632) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate
PubChem CID11826632
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)29-18-19(26)22-21(28)23-24(30-22)32-25(2,3)31-23/h19,21-24,26,28H,4-18H2,1-3H3/t19-,21+,22-,23-,24-/m1/s1
InChIKeyIVFBQCPAQOUQLU-DXVXXHEXSA-N
XLogP4.61
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate (CID 11826632) is [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate?
The InChIKey is IVFBQCPAQOUQLU-DXVXXHEXSA-N. The full InChI is InChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)29-18-19(26)22-21(28)23-24(30-22)32-25(2,3)31-23/h19,21-24,26,28H,4-18H2,1-3H3/t19-,21+,22-,23-,24-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate?
[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate has a molecular weight of 458.64 g/mol, XLogP of 4.61, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 11826632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).