tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate

C29H46O6 — CID 23583714

IUPACtert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC(C)(C)C)OC2(C[C@H]1C=C)OC(OC(C)=O)C(CCCCCCCCC)C2=C
InChIInChI=1S/C29H46O6/c1-9-12-13-14-15-16-17-18-24-21(4)29(33-25(24)32-22(5)30)20-23(11-3)28(35-29,19-10-2)26(31)34-27(6,7)8/h10-11,23-25H,2-4,9,12-20H2,1,5-8H3/t23-,24?,25?,28-,29?/m1/s1
InChIKeyUCCUVASQQVXVPJ-SQLRZCDXSA-N
MW490.68 g/mol
LogP6.79
Rot. Bonds13

About tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate

tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate (PubChem CID 23583714) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate
PubChem CID23583714
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Nametert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC(C)(C)C)OC2(C[C@H]1C=C)OC(OC(C)=O)C(CCCCCCCCC)C2=C
InChIInChI=1S/C29H46O6/c1-9-12-13-14-15-16-17-18-24-21(4)29(33-25(24)32-22(5)30)20-23(11-3)28(35-29,19-10-2)26(31)34-27(6,7)8/h10-11,23-25H,2-4,9,12-20H2,1,5-8H3/t23-,24?,25?,28-,29?/m1/s1
InChIKeyUCCUVASQQVXVPJ-SQLRZCDXSA-N
XLogP6.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of 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) is tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate is C=CC[C@@]1(C(=O)OC(C)(C)C)OC2(C[C@H]1C=C)OC(OC(C)=O)C(CCCCCCCCC)C2=C.
What is the InChIKey of tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate?
The InChIKey is UCCUVASQQVXVPJ-SQLRZCDXSA-N. The full InChI is InChI=1S/C29H46O6/c1-9-12-13-14-15-16-17-18-24-21(4)29(33-25(24)32-22(5)30)20-23(11-3)28(35-29,19-10-2)26(31)34-27(6,7)8/h10-11,23-25H,2-4,9,12-20H2,1,5-8H3/t23-,24?,25?,28-,29?/m1/s1.
What are the key properties of tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate?
tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate has a molecular weight of 490.68 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-7-acetyloxy-3-ethenyl-9-methylidene-8-nonyl-2-prop-2-enyl-1,6-dioxaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 23583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).