[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate

C21H40O7S — CID 87970665

IUPAC[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate
SMILESCCCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C21H40O7S/c1-5-6-7-8-9-10-11-12-13-14-15-24-18-17(16-25-29(4,22)23)26-20-19(18)27-21(2,3)28-20/h17-20H,5-16H2,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyVFQCKBDJRYMOMV-IYWMVGAKSA-N
MW436.61 g/mol
LogP4.15
Rot. Bonds15

About [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate

[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate (PubChem CID 87970665) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate
PubChem CID87970665
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate
SMILESCCCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C21H40O7S/c1-5-6-7-8-9-10-11-12-13-14-15-24-18-17(16-25-29(4,22)23)26-20-19(18)27-21(2,3)28-20/h17-20H,5-16H2,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyVFQCKBDJRYMOMV-IYWMVGAKSA-N
XLogP4.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate (CID 87970665) is [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate is CCCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate?
The InChIKey is VFQCKBDJRYMOMV-IYWMVGAKSA-N. The full InChI is InChI=1S/C21H40O7S/c1-5-6-7-8-9-10-11-12-13-14-15-24-18-17(16-25-29(4,22)23)26-20-19(18)27-21(2,3)28-20/h17-20H,5-16H2,1-4H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate?
[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate has a molecular weight of 436.61 g/mol, XLogP of 4.15, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 87970665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).