2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid

C30H30O10 — CID 90355041

IUPAC2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid
SMILESCC(=O)OCC1OC(C#Cc2ccc(C#C[C@@H]3C=C[C@H](CC(=O)O)[C@H](COC(C)=O)O3)cc2)C=CC1CC(=O)O
InChIInChI=1S/C30H30O10/c1-19(31)37-17-27-23(15-29(33)34)9-13-25(39-27)11-7-21-3-5-22(6-4-21)8-12-26-14-10-24(16-30(35)36)28(40-26)18-38-20(2)32/h3-6,9-10,13-14,23-28H,15-18H2,1-2H3,(H,33,34)(H,35,36)/t23-,24?,25-,26?,27+,28?/m1/s1
InChIKeyDPGRMJGQODWNHZ-XDPPBGAYSA-N
MW550.56 g/mol
LogP2.34
Rot. Bonds8

About 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid

2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid (PubChem CID 90355041) has the molecular formula C30H30O10 and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid
PubChem CID90355041
Molecular FormulaC30H30O10
Molecular Weight550.56 g/mol
Exact Mass550.18
IUPAC Name2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid
SMILESCC(=O)OCC1OC(C#Cc2ccc(C#C[C@@H]3C=C[C@H](CC(=O)O)[C@H](COC(C)=O)O3)cc2)C=CC1CC(=O)O
InChIInChI=1S/C30H30O10/c1-19(31)37-17-27-23(15-29(33)34)9-13-25(39-27)11-7-21-3-5-22(6-4-21)8-12-26-14-10-24(16-30(35)36)28(40-26)18-38-20(2)32/h3-6,9-10,13-14,23-28H,15-18H2,1-2H3,(H,33,34)(H,35,36)/t23-,24?,25-,26?,27+,28?/m1/s1
InChIKeyDPGRMJGQODWNHZ-XDPPBGAYSA-N
XLogP2.34
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758948
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
CID 101009940
2-[(1R,4R,5S)-5-(acetyloxymethyl)-4-methylcyclopent-2-en-1-yl]acetic acid
CID 102302499
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid?
The IUPAC name of 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid (CID 90355041) is 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid?
The canonical SMILES for 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid is CC(=O)OCC1OC(C#Cc2ccc(C#C[C@@H]3C=C[C@H](CC(=O)O)[C@H](COC(C)=O)O3)cc2)C=CC1CC(=O)O.
What is the InChIKey of 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid?
The InChIKey is DPGRMJGQODWNHZ-XDPPBGAYSA-N. The full InChI is InChI=1S/C30H30O10/c1-19(31)37-17-27-23(15-29(33)34)9-13-25(39-27)11-7-21-3-5-22(6-4-21)8-12-26-14-10-24(16-30(35)36)28(40-26)18-38-20(2)32/h3-6,9-10,13-14,23-28H,15-18H2,1-2H3,(H,33,34)(H,35,36)/t23-,24?,25-,26?,27+,28?/m1/s1.
What are the key properties of 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid?
2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid has a molecular weight of 550.56 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid is sourced from PubChem (CID 90355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).