(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C25H32O6 — CID 163098926

IUPAC(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)ccc1O
InChIInChI=1S/C25H32O6/c1-30-24-14-17(8-12-22(24)28)6-10-19(26)16-20(27)11-7-18-9-13-23(29)25(15-18)31-21-4-2-3-5-21/h8-9,12-15,20-21,27-29H,2-7,10-11,16H2,1H3/t20-/m0/s1
InChIKeyUEDVELLBEWBTJF-FQEVSTJZSA-N
MW428.53 g/mol
LogP4.31
Rot. Bonds11

About (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 163098926) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID163098926
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)ccc1O
InChIInChI=1S/C25H32O6/c1-30-24-14-17(8-12-22(24)28)6-10-19(26)16-20(27)11-7-18-9-13-23(29)25(15-18)31-21-4-2-3-5-21/h8-9,12-15,20-21,27-29H,2-7,10-11,16H2,1H3/t20-/m0/s1
InChIKeyUEDVELLBEWBTJF-FQEVSTJZSA-N
XLogP4.31
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(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
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
(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
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
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
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
CID 175936648
CID 175936648

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 163098926) is (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)ccc1O.
What is the InChIKey of (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is UEDVELLBEWBTJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32O6/c1-30-24-14-17(8-12-22(24)28)6-10-19(26)16-20(27)11-7-18-9-13-23(29)25(15-18)31-21-4-2-3-5-21/h8-9,12-15,20-21,27-29H,2-7,10-11,16H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 428.53 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 163098926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).