[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate

C20H24O10 — CID 139338634

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
SMILESCOc1cc(C=O)ccc1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H24O10/c1-10-17(27-11(2)22)18(28-12(3)23)19(29-13(4)24)20(26-10)30-15-7-6-14(9-21)8-16(15)25-5/h6-10,17-20H,1-5H3/t10-,17-,18+,19-,20+/m1/s1
InChIKeyVYXUHEXLMPJGTB-RDHZRAOUSA-N
MW424.40 g/mol
LogP1.43
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate (PubChem CID 139338634) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
PubChem CID139338634
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
SMILESCOc1cc(C=O)ccc1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H24O10/c1-10-17(27-11(2)22)18(28-12(3)23)19(29-13(4)24)20(26-10)30-15-7-6-14(9-21)8-16(15)25-5/h6-10,17-20H,1-5H3/t10-,17-,18+,19-,20+/m1/s1
InChIKeyVYXUHEXLMPJGTB-RDHZRAOUSA-N
XLogP1.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3-oxoprop-1-enyl)phenoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate
CID 162939255
[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium
CID 140721781
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
CID 134392338

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate (CID 139338634) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate is COc1cc(C=O)ccc1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate?
The InChIKey is VYXUHEXLMPJGTB-RDHZRAOUSA-N. The full InChI is InChI=1S/C20H24O10/c1-10-17(27-11(2)22)18(28-12(3)23)19(29-13(4)24)20(26-10)30-15-7-6-14(9-21)8-16(15)25-5/h6-10,17-20H,1-5H3/t10-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate has a molecular weight of 424.40 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 139338634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).