[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

C25H32O9 — CID 154735154

IUPAC[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
SMILESCOc1cc(=O)oc(/C=C/C=C/C=C/C2O[C@]3(C)C(OC(C)=O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C
InChIInChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10+/t15-,18?,21+,22-,23?,24+,25+/m1/s1
InChIKeyUKPVUEBWITXZRF-NPINFBTRSA-N
MW476.52 g/mol
LogP2.07
Rot. Bonds7

About [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate (PubChem CID 154735154) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
PubChem CID154735154
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
SMILESCOc1cc(=O)oc(/C=C/C=C/C=C/C2O[C@]3(C)C(OC(C)=O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C
InChIInChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10+/t15-,18?,21+,22-,23?,24+,25+/m1/s1
InChIKeyUKPVUEBWITXZRF-NPINFBTRSA-N
XLogP2.07
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
The IUPAC name of [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate (CID 154735154) is [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
The canonical SMILES for [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate is COc1cc(=O)oc(/C=C/C=C/C=C/C2O[C@]3(C)C(OC(C)=O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C.
What is the InChIKey of [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
The InChIKey is UKPVUEBWITXZRF-NPINFBTRSA-N. The full InChI is InChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10+/t15-,18?,21+,22-,23?,24+,25+/m1/s1.
What are the key properties of [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate has a molecular weight of 476.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate is sourced from PubChem (CID 154735154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).