(1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one

C34H30O7 — CID 166626251

IUPAC(1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one
SMILESO=C1C=CC[C@H](C[C@@H]2C[C@@H]3C[C@@](/C=C/c4ccccc4)(Oc4cc(O)c5c(c43)O[C@H](c3ccccc3)CC5=O)O2)O1
InChIInChI=1S/C34H30O7/c35-26-18-28(22-10-5-2-6-11-22)39-33-31-23-16-25(17-24-12-7-13-30(37)38-24)40-34(20-23,15-14-21-8-3-1-4-9-21)41-29(31)19-27(36)32(26)33/h1-11,13-15,19,23-25,28,36H,12,16-18,20H2/b15-14+/t23-,24-,25+,28+,34-/m1/s1
InChIKeyPHFQTMFNQWMAMX-SKQQIRMKSA-N
MW550.61 g/mol
LogP6.43
Rot. Bonds5

About (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one

(1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one (PubChem CID 166626251) has the molecular formula C34H30O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one.

Molecular Properties

Compound Name(1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one
PubChem CID166626251
Molecular FormulaC34H30O7
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name(1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one
SMILESO=C1C=CC[C@H](C[C@@H]2C[C@@H]3C[C@@](/C=C/c4ccccc4)(Oc4cc(O)c5c(c43)O[C@H](c3ccccc3)CC5=O)O2)O1
InChIInChI=1S/C34H30O7/c35-26-18-28(22-10-5-2-6-11-22)39-33-31-23-16-25(17-24-12-7-13-30(37)38-24)40-34(20-23,15-14-21-8-3-1-4-9-21)41-29(31)19-27(36)32(26)33/h1-11,13-15,19,23-25,28,36H,12,16-18,20H2/b15-14+/t23-,24-,25+,28+,34-/m1/s1
InChIKeyPHFQTMFNQWMAMX-SKQQIRMKSA-N
XLogP6.43
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one?
The IUPAC name of (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one (CID 166626251) is (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one.
What is the SMILES notation for (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one?
The canonical SMILES for (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one is O=C1C=CC[C@H](C[C@@H]2C[C@@H]3C[C@@](/C=C/c4ccccc4)(Oc4cc(O)c5c(c43)O[C@H](c3ccccc3)CC5=O)O2)O1.
What is the InChIKey of (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one?
The InChIKey is PHFQTMFNQWMAMX-SKQQIRMKSA-N. The full InChI is InChI=1S/C34H30O7/c35-26-18-28(22-10-5-2-6-11-22)39-33-31-23-16-25(17-24-12-7-13-30(37)38-24)40-34(20-23,15-14-21-8-3-1-4-9-21)41-29(31)19-27(36)32(26)33/h1-11,13-15,19,23-25,28,36H,12,16-18,20H2/b15-14+/t23-,24-,25+,28+,34-/m1/s1.
What are the key properties of (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one?
(1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one has a molecular weight of 550.61 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,13S,15S)-9-hydroxy-15-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-5-phenyl-13-[(E)-2-phenylethenyl]-4,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-trien-7-one is sourced from PubChem (CID 166626251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).