(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione

C24H30O8 — CID 54296354

IUPAC(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
SMILESCCOC(c1ccccc1)C(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)C(OCC)c1ccccc1
InChIInChI=1S/C24H30O8/c1-3-31-23(15-11-7-5-8-12-15)21(29)19(27)17(25)18(26)20(28)22(30)24(32-4-2)16-13-9-6-10-14-16/h5-14,19-24,27-30H,3-4H2,1-2H3/t19-,20+,21?,22?,23?,24?
InChIKeySBAYOAKPXPEJQX-DULNRSHKSA-N
MW446.50 g/mol
LogP1.12
Rot. Bonds13

About (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione

(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione (PubChem CID 54296354) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione.

Molecular Properties

Compound Name(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
PubChem CID54296354
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
SMILESCCOC(c1ccccc1)C(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)C(OCC)c1ccccc1
InChIInChI=1S/C24H30O8/c1-3-31-23(15-11-7-5-8-12-15)21(29)19(27)17(25)18(26)20(28)22(30)24(32-4-2)16-13-9-6-10-14-16/h5-14,19-24,27-30H,3-4H2,1-2H3/t19-,20+,21?,22?,23?,24?
InChIKeySBAYOAKPXPEJQX-DULNRSHKSA-N
XLogP1.12
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-1,2-diphenylethanol
CID 3767197
ethyl (2S,3R)-2,3-diethoxy-3-phenylpropanoate
CID 91748652
2-ethoxy-1-(4-methoxyphenyl)-2-phenylethanol
CID 116757104
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
1-(3,4-difluorophenyl)-2-ethoxy-2-phenylethanol
CID 116757203
(2-ethoxy-1,2-diphenylethyl)hydrazine
CID 105279207
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
2-ethoxy-1-(2-ethoxyphenyl)-2-phenylethanol
CID 116757235
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
(1R)-4,4-diethoxy-1-phenylbutan-1-ol
CID 102265483
2-ethoxy-2-phenyl-1-(2,4,5-trimethylphenyl)ethanol
CID 116757043

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
The IUPAC name of (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione (CID 54296354) is (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione.
What is the SMILES notation for (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
The canonical SMILES for (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione is CCOC(c1ccccc1)C(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)C(OCC)c1ccccc1.
What is the InChIKey of (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
The InChIKey is SBAYOAKPXPEJQX-DULNRSHKSA-N. The full InChI is InChI=1S/C24H30O8/c1-3-31-23(15-11-7-5-8-12-15)21(29)19(27)17(25)18(26)20(28)22(30)24(32-4-2)16-13-9-6-10-14-16/h5-14,19-24,27-30H,3-4H2,1-2H3/t19-,20+,21?,22?,23?,24?.
What are the key properties of (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione has a molecular weight of 446.50 g/mol, XLogP of 1.12, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione is sourced from PubChem (CID 54296354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).