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

C31H50O10 — CID 11478772

IUPAC2-[(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
SMILESC=C1C(CCCCCCCCC)C(OC(C)=O)O[C@]12C[C@H](C(=O)OC(C)(C)C)[C@@](CC(=O)O)(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C31H50O10/c1-10-11-12-13-14-15-16-17-22-20(2)31(39-26(22)37-21(3)32)18-23(25(35)38-28(4,5)6)30(41-31,19-24(33)34)27(36)40-29(7,8)9/h22-23,26H,2,10-19H2,1,3-9H3,(H,33,34)/t22?,23-,26?,30+,31+/m1/s1
InChIKeyLKNXERRPDDFFRS-DMKGZRJQSA-N
MW582.73 g/mol
LogP5.85
Rot. Bonds13

About 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

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 (PubChem CID 11478772) has the molecular formula C31H50O10 and a molecular weight of 582.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11478772
Molecular FormulaC31H50O10
Molecular Weight582.73 g/mol
Exact Mass582.34
IUPAC Name2-[(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
SMILESC=C1C(CCCCCCCCC)C(OC(C)=O)O[C@]12C[C@H](C(=O)OC(C)(C)C)[C@@](CC(=O)O)(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C31H50O10/c1-10-11-12-13-14-15-16-17-22-20(2)31(39-26(22)37-21(3)32)18-23(25(35)38-28(4,5)6)30(41-31,19-24(33)34)27(36)40-29(7,8)9/h22-23,26H,2,10-19H2,1,3-9H3,(H,33,34)/t22?,23-,26?,30+,31+/m1/s1
InChIKeyLKNXERRPDDFFRS-DMKGZRJQSA-N
XLogP5.85
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-
CID 9909587
(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid
CID 11729317
Trachyspic acid 19-butyl ester
CID 132571541
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
ent-Trachyspic acid
CID 17752139
(2S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 58241246
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
(2R,3S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 23583712
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
(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 23583841
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(CCCCCCCCC)C(OC(C)=O)O[C@]12C[C@H](C(=O)OC(C)(C)C)[C@@](CC(=O)O)(C(=O)OC(C)(C)C)O2.
What is the InChIKey of 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?
The InChIKey is LKNXERRPDDFFRS-DMKGZRJQSA-N. The full InChI is InChI=1S/C31H50O10/c1-10-11-12-13-14-15-16-17-22-20(2)31(39-26(22)37-21(3)32)18-23(25(35)38-28(4,5)6)30(41-31,19-24(33)34)27(36)40-29(7,8)9/h22-23,26H,2,10-19H2,1,3-9H3,(H,33,34)/t22?,23-,26?,30+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 582.73 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11478772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).