tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate

C29H48O6 — CID 23583713

IUPACtert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC(C)(C)C)OC(O)(C(=C)C(CCCCCCCCC)C2OCCO2)C[C@H]1C=C
InChIInChI=1S/C29H48O6/c1-8-11-12-13-14-15-16-17-24(25-32-19-20-33-25)22(4)29(31)21-23(10-3)28(35-29,18-9-2)26(30)34-27(5,6)7/h9-10,23-25,31H,2-4,8,11-21H2,1,5-7H3/t23-,24?,28-,29?/m1/s1
InChIKeyPBDRDSDYPSUPAR-YACIKWFMSA-N
MW492.70 g/mol
LogP6.24
Rot. Bonds15

About tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate

tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate (PubChem CID 23583713) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate
PubChem CID23583713
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Nametert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC(C)(C)C)OC(O)(C(=C)C(CCCCCCCCC)C2OCCO2)C[C@H]1C=C
InChIInChI=1S/C29H48O6/c1-8-11-12-13-14-15-16-17-24(25-32-19-20-33-25)22(4)29(31)21-23(10-3)28(35-29,18-9-2)26(30)34-27(5,6)7/h9-10,23-25,31H,2-4,8,11-21H2,1,5-7H3/t23-,24?,28-,29?/m1/s1
InChIKeyPBDRDSDYPSUPAR-YACIKWFMSA-N
XLogP6.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
CID 11057729
ditert-butyl (2R,3R)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate
CID 11227497
2-[(2S,3S,5R)-7-acetyloxy-9-methylidene-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-8-nonyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid
CID 11478772
tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate
CID 23583714
ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate
CID 23583840
ditert-butyl (2S,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate
CID 23583999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate (CID 23583713) is tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate is C=CC[C@@]1(C(=O)OC(C)(C)C)OC(O)(C(=C)C(CCCCCCCCC)C2OCCO2)C[C@H]1C=C.
What is the InChIKey of tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate?
The InChIKey is PBDRDSDYPSUPAR-YACIKWFMSA-N. The full InChI is InChI=1S/C29H48O6/c1-8-11-12-13-14-15-16-17-24(25-32-19-20-33-25)22(4)29(31)21-23(10-3)28(35-29,18-9-2)26(30)34-27(5,6)7/h9-10,23-25,31H,2-4,8,11-21H2,1,5-7H3/t23-,24?,28-,29?/m1/s1.
What are the key properties of tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate?
tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate has a molecular weight of 492.70 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate is sourced from PubChem (CID 23583713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).