[(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

C26H34O14 — CID 162939255

IUPAC[(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
SMILESCOc1cc(C=CC=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H34O14/c1-12-19(30)23(37-13(2)28)24(38-14(3)29)26(36-12)35-11-18-20(31)21(32)22(33)25(40-18)39-16-8-7-15(6-5-9-27)10-17(16)34-4/h5-10,12,18-26,30-33H,11H2,1-4H3/t12-,18+,19-,20+,21-,22+,23+,24+,25+,26+/m0/s1
InChIKeyKGRNBCOVONOWLX-KGQOKOFWSA-N
MW570.54 g/mol
LogP-0.92
Rot. Bonds10

About [(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

[(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 (PubChem CID 162939255) has the molecular formula C26H34O14 and a molecular weight of 570.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162939255
Molecular FormulaC26H34O14
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC Name[(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
SMILESCOc1cc(C=CC=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H34O14/c1-12-19(30)23(37-13(2)28)24(38-14(3)29)26(36-12)35-11-18-20(31)21(32)22(33)25(40-18)39-16-8-7-15(6-5-9-27)10-17(16)34-4/h5-10,12,18-26,30-33H,11H2,1-4H3/t12-,18+,19-,20+,21-,22+,23+,24+,25+,26+/m0/s1
InChIKeyKGRNBCOVONOWLX-KGQOKOFWSA-N
XLogP-0.92
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(E)-3-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 25245998
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
CID 139338634
(1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 157010218
[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate
CID 163045768
2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162789497
3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 132587021
(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162997864
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163052931
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C=CC=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is KGRNBCOVONOWLX-KGQOKOFWSA-N. The full InChI is InChI=1S/C26H34O14/c1-12-19(30)23(37-13(2)28)24(38-14(3)29)26(36-12)35-11-18-20(31)21(32)22(33)25(40-18)39-16-8-7-15(6-5-9-27)10-17(16)34-4/h5-10,12,18-26,30-33H,11H2,1-4H3/t12-,18+,19-,20+,21-,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 570.54 g/mol, XLogP of -0.92, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162939255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).