2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid

C22H30O9 — CID 101401604

IUPAC2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid
SMILESC[C@@]12C[C@]3(C)O[C@@H]4CC[C@@H]5OC(=O)C[C@H]5O[C@H]4C[C@H]3O[C@H]1CCC(=O)[C@H](CC(=O)O)O2
InChIInChI=1S/C22H30O9/c1-21-10-22(2)18(29-17(21)6-3-11(23)14(31-21)8-19(24)25)7-15-13(30-22)5-4-12-16(27-15)9-20(26)28-12/h12-18H,3-10H2,1-2H3,(H,24,25)/t12-,13+,14-,15-,16+,17-,18+,21+,22-/m0/s1
InChIKeyOTXLUJLUXJDTPF-OBHWTVNZSA-N
MW438.47 g/mol
LogP1.54
Rot. Bonds2

About 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid

2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid (PubChem CID 101401604) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid
PubChem CID101401604
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid
SMILESC[C@@]12C[C@]3(C)O[C@@H]4CC[C@@H]5OC(=O)C[C@H]5O[C@H]4C[C@H]3O[C@H]1CCC(=O)[C@H](CC(=O)O)O2
InChIInChI=1S/C22H30O9/c1-21-10-22(2)18(29-17(21)6-3-11(23)14(31-21)8-19(24)25)7-15-13(30-22)5-4-12-16(27-15)9-20(26)28-12/h12-18H,3-10H2,1-2H3,(H,24,25)/t12-,13+,14-,15-,16+,17-,18+,21+,22-/m0/s1
InChIKeyOTXLUJLUXJDTPF-OBHWTVNZSA-N
XLogP1.54
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid with MolForge

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Related Compounds

(1R,3R,4R,6R,9R,11S,13R)-1-methyl-13-pentyl-2,5,8,12-tetraoxatetracyclo[9.5.0.03,9.04,6]hexadecan-7-one
CID 101411303
(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411304
1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10780798
ethyl 2-[(1S,3R,5S,6R,8S,10R,11R,13S,17R)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate
CID 11212473
dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate
CID 44539348
ethyl 2-[(1R,3R,5R,6R,8S,10S,11R,13S,17R)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate
CID 101130212
ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate
CID 101130213
methyl 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetate
CID 102154467
methyl 2-[(1S,3R,7S,10R,12S,14R,15S,17R)-14-hydroxy-12,14-dimethyl-5-oxo-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-15-yl]acetate
CID 102279092

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid?
The IUPAC name of 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid (CID 101401604) is 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid is C[C@@]12C[C@]3(C)O[C@@H]4CC[C@@H]5OC(=O)C[C@H]5O[C@H]4C[C@H]3O[C@H]1CCC(=O)[C@H](CC(=O)O)O2.
What is the InChIKey of 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid?
The InChIKey is OTXLUJLUXJDTPF-OBHWTVNZSA-N. The full InChI is InChI=1S/C22H30O9/c1-21-10-22(2)18(29-17(21)6-3-11(23)14(31-21)8-19(24)25)7-15-13(30-22)5-4-12-16(27-15)9-20(26)28-12/h12-18H,3-10H2,1-2H3,(H,24,25)/t12-,13+,14-,15-,16+,17-,18+,21+,22-/m0/s1.
What are the key properties of 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid?
2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid has a molecular weight of 438.47 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid is sourced from PubChem (CID 101401604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).