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

C23H32O9 — CID 102154467

IUPACmethyl 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
SMILESCOC(=O)C[C@@H]1O[C@]2(C)C[C@]3(C)O[C@@H]4CC[C@@H]5OC(=O)C[C@H]5O[C@H]4C[C@H]3O[C@H]2CCC1=O
InChIInChI=1S/C23H32O9/c1-22-11-23(2)19(30-18(22)7-4-12(24)15(32-22)9-20(25)27-3)8-16-14(31-23)6-5-13-17(28-16)10-21(26)29-13/h13-19H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,18-,19+,22+,23-/m0/s1
InChIKeyDDYFMDWPONEHJT-VVURTRNFSA-N
MW452.50 g/mol
LogP1.62
Rot. Bonds2

About 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

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 (PubChem CID 102154467) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID102154467
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@@H]1O[C@]2(C)C[C@]3(C)O[C@@H]4CC[C@@H]5OC(=O)C[C@H]5O[C@H]4C[C@H]3O[C@H]2CCC1=O
InChIInChI=1S/C23H32O9/c1-22-11-23(2)19(30-18(22)7-4-12(24)15(32-22)9-20(25)27-3)8-16-14(31-23)6-5-13-17(28-16)10-21(26)29-13/h13-19H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,18-,19+,22+,23-/m0/s1
InChIKeyDDYFMDWPONEHJT-VVURTRNFSA-N
XLogP1.62
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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CID 101411303
Hydron;1-tritioethyl 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate;1-tritioethyl 2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate
CID 160212801
methyl (2S,4S,5R,6R)-4,5-diacetyloxy-2-(2-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10414700
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1O[C@]2(C)C[C@]3(C)O[C@@H]4CC[C@@H]5OC(=O)C[C@H]5O[C@H]4C[C@H]3O[C@H]2CCC1=O.
What is the InChIKey of 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?
The InChIKey is DDYFMDWPONEHJT-VVURTRNFSA-N. The full InChI is InChI=1S/C23H32O9/c1-22-11-23(2)19(30-18(22)7-4-12(24)15(32-22)9-20(25)27-3)8-16-14(31-23)6-5-13-17(28-16)10-21(26)29-13/h13-19H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,18-,19+,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.50 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102154467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).