(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid

C24H36O10 — CID 135018100

IUPAC(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
SMILESC=C[C@H]1C/C(=C\C(=O)OC)C[C@@H](CC2(O)O[C@H](C[C@@H](O)CC(=O)O)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C24H36O10/c1-6-17-7-15(9-22(29)31-5)8-19(33-17)13-24(30)23(3,4)20(32-14(2)25)12-18(34-24)10-16(26)11-21(27)28/h6,9,16-20,26,30H,1,7-8,10-13H2,2-5H3,(H,27,28)/b15-9+/t16-,17+,18-,19+,20+,24?/m1/s1
InChIKeyOPIAQNDRLWHMJV-VCQLRWCHSA-N
MW484.54 g/mol
LogP1.87
Rot. Bonds9

About (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid

(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid (PubChem CID 135018100) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
PubChem CID135018100
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
SMILESC=C[C@H]1C/C(=C\C(=O)OC)C[C@@H](CC2(O)O[C@H](C[C@@H](O)CC(=O)O)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C24H36O10/c1-6-17-7-15(9-22(29)31-5)8-19(33-17)13-24(30)23(3,4)20(32-14(2)25)12-18(34-24)10-16(26)11-21(27)28/h6,9,16-20,26,30H,1,7-8,10-13H2,2-5H3,(H,27,28)/b15-9+/t16-,17+,18-,19+,20+,24?/m1/s1
InChIKeyOPIAQNDRLWHMJV-VCQLRWCHSA-N
XLogP1.87
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
The IUPAC name of (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid (CID 135018100) is (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid is C=C[C@H]1C/C(=C\C(=O)OC)C[C@@H](CC2(O)O[C@H](C[C@@H](O)CC(=O)O)C[C@H](OC(C)=O)C2(C)C)O1.
What is the InChIKey of (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
The InChIKey is OPIAQNDRLWHMJV-VCQLRWCHSA-N. The full InChI is InChI=1S/C24H36O10/c1-6-17-7-15(9-22(29)31-5)8-19(33-17)13-24(30)23(3,4)20(32-14(2)25)12-18(34-24)10-16(26)11-21(27)28/h6,9,16-20,26,30H,1,7-8,10-13H2,2-5H3,(H,27,28)/b15-9+/t16-,17+,18-,19+,20+,24?/m1/s1.
What are the key properties of (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid has a molecular weight of 484.54 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 135018100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).