(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one

C24H30O9 — CID 44608367

IUPAC(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30O9/c25-16-7-1-14(2-8-16)5-11-18(27)13-19(12-6-15-3-9-17(26)10-4-15)32-24-22(30)20(28)21(29)23(31)33-24/h1-4,7-10,19-26,28-31H,5-6,11-13H2/t19-,20+,21+,22-,23+,24-/m0/s1
InChIKeyGGKOOZHSHJBCOM-GMKBEQEGSA-N
MW462.50 g/mol
LogP0.76
Rot. Bonds10

About (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one

(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one (PubChem CID 44608367) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one.

Molecular Properties

Compound Name(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one
PubChem CID44608367
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30O9/c25-16-7-1-14(2-8-16)5-11-18(27)13-19(12-6-15-3-9-17(26)10-4-15)32-24-22(30)20(28)21(29)23(31)33-24/h1-4,7-10,19-26,28-31H,5-6,11-13H2/t19-,20+,21+,22-,23+,24-/m0/s1
InChIKeyGGKOOZHSHJBCOM-GMKBEQEGSA-N
XLogP0.76
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one with MolForge

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Related Compounds

1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 74203441
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
[(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162858459
1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one
CID 163021793
(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
CID 54582487
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
CID 155406364
(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 86279471
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44602673

Frequently Asked Questions

What is the IUPAC name of (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one?
The IUPAC name of (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one (CID 44608367) is (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one.
What is the SMILES notation for (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one?
The canonical SMILES for (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one is O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one?
The InChIKey is GGKOOZHSHJBCOM-GMKBEQEGSA-N. The full InChI is InChI=1S/C24H30O9/c25-16-7-1-14(2-8-16)5-11-18(27)13-19(12-6-15-3-9-17(26)10-4-15)32-24-22(30)20(28)21(29)23(31)33-24/h1-4,7-10,19-26,28-31H,5-6,11-13H2/t19-,20+,21+,22-,23+,24-/m0/s1.
What are the key properties of (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one?
(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one has a molecular weight of 462.50 g/mol, XLogP of 0.76, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one is sourced from PubChem (CID 44608367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).