(1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol

C20H36O5 — CID 118375060

IUPAC(1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol
SMILESC=CCCCCCCCCC[C@H](O)C1OC(OC)C2OC(C)(C)OC21
InChIInChI=1S/C20H36O5/c1-5-6-7-8-9-10-11-12-13-14-15(21)16-17-18(19(22-4)23-16)25-20(2,3)24-17/h5,15-19,21H,1,6-14H2,2-4H3/t15-,16?,17?,18?,19?/m0/s1
InChIKeyBQKJHQCRGXDLTK-OPRRPXDXSA-N
MW356.50 g/mol
LogP3.94
Rot. Bonds12

About (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol

(1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol (PubChem CID 118375060) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol
PubChem CID118375060
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol
SMILESC=CCCCCCCCCC[C@H](O)C1OC(OC)C2OC(C)(C)OC21
InChIInChI=1S/C20H36O5/c1-5-6-7-8-9-10-11-12-13-14-15(21)16-17-18(19(22-4)23-16)25-20(2,3)24-17/h5,15-19,21H,1,6-14H2,2-4H3/t15-,16?,17?,18?,19?/m0/s1
InChIKeyBQKJHQCRGXDLTK-OPRRPXDXSA-N
XLogP3.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol?
The IUPAC name of (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol (CID 118375060) is (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol.
What is the SMILES notation for (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol?
The canonical SMILES for (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol is C=CCCCCCCCCC[C@H](O)C1OC(OC)C2OC(C)(C)OC21.
What is the InChIKey of (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol?
The InChIKey is BQKJHQCRGXDLTK-OPRRPXDXSA-N. The full InChI is InChI=1S/C20H36O5/c1-5-6-7-8-9-10-11-12-13-14-15(21)16-17-18(19(22-4)23-16)25-20(2,3)24-17/h5,15-19,21H,1,6-14H2,2-4H3/t15-,16?,17?,18?,19?/m0/s1.
What are the key properties of (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol?
(1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol has a molecular weight of 356.50 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)dodec-11-en-1-ol is sourced from PubChem (CID 118375060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).