(E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate

C27H35O4- — CID 91934336

IUPAC(E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C27H36O4/c1-5-27(6-2,21-10-8-7-9-11-21)22-14-12-20(25(16-22)19(3)4)13-15-23(28)17-24(29)18-26(30)31/h7-16,19,23-24,28-29H,5-6,17-18H2,1-4H3,(H,30,31)/p-1/b15-13+/t23-,24-/m1/s1
InChIKeyKXGCCVVMZLNEPZ-ZUYUJVNMSA-M
MW423.57 g/mol
LogP4.18
Rot. Bonds11

About (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate

(E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate (PubChem CID 91934336) has the molecular formula C27H35O4- and a molecular weight of 423.57 g/mol. Its IUPAC name is (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate.

Molecular Properties

Compound Name(E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate
PubChem CID91934336
Molecular FormulaC27H35O4-
Molecular Weight423.57 g/mol
Exact Mass423.25
IUPAC Name(E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C27H36O4/c1-5-27(6-2,21-10-8-7-9-11-21)22-14-12-20(25(16-22)19(3)4)13-15-23(28)17-24(29)18-26(30)31/h7-16,19,23-24,28-29H,5-6,17-18H2,1-4H3,(H,30,31)/p-1/b15-13+/t23-,24-/m1/s1
InChIKeyKXGCCVVMZLNEPZ-ZUYUJVNMSA-M
XLogP4.18
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
CID 91934331
sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 73345273
1-(3-phenylpentan-3-yl)-3,5-di(propan-2-yl)benzene
CID 56612113
(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91934595
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
propanoate;trimethyl(trityl)phosphanium
CID 18355979
calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)
CID 24800938
sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 162337227
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 176997776
disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 14498223
potassium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 25068800

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
The IUPAC name of (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate (CID 91934336) is (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate.
What is the SMILES notation for (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
The canonical SMILES for (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate is CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.
What is the InChIKey of (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
The InChIKey is KXGCCVVMZLNEPZ-ZUYUJVNMSA-M. The full InChI is InChI=1S/C27H36O4/c1-5-27(6-2,21-10-8-7-9-11-21)22-14-12-20(25(16-22)19(3)4)13-15-23(28)17-24(29)18-26(30)31/h7-16,19,23-24,28-29H,5-6,17-18H2,1-4H3,(H,30,31)/p-1/b15-13+/t23-,24-/m1/s1.
What are the key properties of (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
(E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate has a molecular weight of 423.57 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate is sourced from PubChem (CID 91934336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).