(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one

C27H26O6 — CID 11224621

IUPAC(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
SMILESCOc1ccc([C@@H]2OC(=O)[C@H]([C@@H](O)/C=C/c3ccccc3)O[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26O6/c1-30-21-13-9-19(10-14-21)24-25(20-11-15-22(31-2)16-12-20)33-27(29)26(32-24)23(28)17-8-18-6-4-3-5-7-18/h3-17,23-26,28H,1-2H3/b17-8+/t23-,24-,25-,26-/m0/s1
InChIKeyPNNSOIRBAFHSCB-JSUCAIGDSA-N
MW446.50 g/mol
LogP4.50
Rot. Bonds7

About (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one

(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one (PubChem CID 11224621) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
PubChem CID11224621
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
SMILESCOc1ccc([C@@H]2OC(=O)[C@H]([C@@H](O)/C=C/c3ccccc3)O[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26O6/c1-30-21-13-9-19(10-14-21)24-25(20-11-15-22(31-2)16-12-20)33-27(29)26(32-24)23(28)17-8-18-6-4-3-5-7-18/h3-17,23-26,28H,1-2H3/b17-8+/t23-,24-,25-,26-/m0/s1
InChIKeyPNNSOIRBAFHSCB-JSUCAIGDSA-N
XLogP4.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
The IUPAC name of (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one (CID 11224621) is (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one.
What is the SMILES notation for (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
The canonical SMILES for (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one is COc1ccc([C@@H]2OC(=O)[C@H]([C@@H](O)/C=C/c3ccccc3)O[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
The InChIKey is PNNSOIRBAFHSCB-JSUCAIGDSA-N. The full InChI is InChI=1S/C27H26O6/c1-30-21-13-9-19(10-14-21)24-25(20-11-15-22(31-2)16-12-20)33-27(29)26(32-24)23(28)17-8-18-6-4-3-5-7-18/h3-17,23-26,28H,1-2H3/b17-8+/t23-,24-,25-,26-/m0/s1.
What are the key properties of (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one has a molecular weight of 446.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one is sourced from PubChem (CID 11224621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).