(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C22H28O7 — CID 162980287

IUPAC(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@H](O)CC(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H28O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16,23,25-26H,4-5,7-8,13H2,1-3H3/t16-/m0/s1
InChIKeyHTLHTPDGQJJQIR-INIZCTEOSA-N
MW404.46 g/mol
LogP3.01
Rot. Bonds11

About (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162980287) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID162980287
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@H](O)CC(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H28O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16,23,25-26H,4-5,7-8,13H2,1-3H3/t16-/m0/s1
InChIKeyHTLHTPDGQJJQIR-INIZCTEOSA-N
XLogP3.01
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one with MolForge

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Related Compounds

(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
CID 175936648
CID 175936648
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
CID 163102634

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162980287) is (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CC[C@H](O)CC(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O.
What is the InChIKey of (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is HTLHTPDGQJJQIR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16,23,25-26H,4-5,7-8,13H2,1-3H3/t16-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 404.46 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162980287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).