[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C24H34O10 — CID 11317650

IUPAC[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](OC)O[C@H](COC(=O)C(C)(C)C)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H34O10/c1-14(25)32-19-18(13-31-23(27)24(3,4)5)34-22(29-7)21(33-15(2)26)20(19)30-12-16-8-10-17(28-6)11-9-16/h8-11,18-22H,12-13H2,1-7H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyLNALIZBWLSGGNP-AANPDWTMSA-N
MW482.53 g/mol
LogP2.40
Rot. Bonds9

About [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11317650) has the molecular formula C24H34O10 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11317650
Molecular FormulaC24H34O10
Molecular Weight482.53 g/mol
Exact Mass482.22
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](OC)O[C@H](COC(=O)C(C)(C)C)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H34O10/c1-14(25)32-19-18(13-31-23(27)24(3,4)5)34-22(29-7)21(33-15(2)26)20(19)30-12-16-8-10-17(28-6)11-9-16/h8-11,18-22H,12-13H2,1-7H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyLNALIZBWLSGGNP-AANPDWTMSA-N
XLogP2.40
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101122821
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11317650) is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is COc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](OC)O[C@H](COC(=O)C(C)(C)C)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LNALIZBWLSGGNP-AANPDWTMSA-N. The full InChI is InChI=1S/C24H34O10/c1-14(25)32-19-18(13-31-23(27)24(3,4)5)34-22(29-7)21(33-15(2)26)20(19)30-12-16-8-10-17(28-6)11-9-16/h8-11,18-22H,12-13H2,1-7H3/t18-,19-,20+,21+,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 482.53 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11317650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).