[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C23H32O10 — CID 171745136

IUPAC[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(OC=O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C23H32O10/c1-22(2,3)18(28)13-9-12(10-30-21(29)23(4,5)6)7-8-14(13)32-20-17(27)15(25)16(26)19(33-20)31-11-24/h7-9,11,15-17,19-20,25-27H,10H2,1-6H3/t15-,16-,17+,19?,20+/m0/s1
InChIKeyOHUCFFXPIJNQNF-WSLTXTJYSA-N
MW468.50 g/mol
LogP1.32
Rot. Bonds7

About [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 171745136) has the molecular formula C23H32O10 and a molecular weight of 468.50 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
PubChem CID171745136
Molecular FormulaC23H32O10
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(OC=O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C23H32O10/c1-22(2,3)18(28)13-9-12(10-30-21(29)23(4,5)6)7-8-14(13)32-20-17(27)15(25)16(26)19(33-20)31-11-24/h7-9,11,15-17,19-20,25-27H,10H2,1-6H3/t15-,16-,17+,19?,20+/m0/s1
InChIKeyOHUCFFXPIJNQNF-WSLTXTJYSA-N
XLogP1.32
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159705126
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;methane
CID 165108003
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 158986895
[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 157332702
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate
CID 72683312
(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159840634
(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126761015

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 171745136) is [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(OC=O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)C(C)(C)C)c1.
What is the InChIKey of [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is OHUCFFXPIJNQNF-WSLTXTJYSA-N. The full InChI is InChI=1S/C23H32O10/c1-22(2,3)18(28)13-9-12(10-30-21(29)23(4,5)6)7-8-14(13)32-20-17(27)15(25)16(26)19(33-20)31-11-24/h7-9,11,15-17,19-20,25-27H,10H2,1-6H3/t15-,16-,17+,19?,20+/m0/s1.
What are the key properties of [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 468.50 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 171745136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).