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

C27H35NaO4 — CID 45270842

IUPACsodium (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.[Na+]
InChIInChI=1S/C27H36O4.Na/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);/q;+1/p-1/b15-13+;/t23-,24-;/m1./s1
InChIKeyJFFLOOAVCGVNDC-ROPQQUPZSA-M
MW446.56 g/mol
LogP1.19
Rot. Bonds11

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

sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate (PubChem CID 45270842) has the molecular formula C27H35NaO4 and a molecular weight of 446.56 g/mol. Its IUPAC name is sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate
PubChem CID45270842
Molecular FormulaC27H35NaO4
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Namesodium (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.[Na+]
InChIInChI=1S/C27H36O4.Na/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);/q;+1/p-1/b15-13+;/t23-,24-;/m1./s1
InChIKeyJFFLOOAVCGVNDC-ROPQQUPZSA-M
XLogP1.19
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate (CID 45270842) is sodium (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 sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
The canonical SMILES for sodium (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.[Na+].
What is the InChIKey of sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
The InChIKey is JFFLOOAVCGVNDC-ROPQQUPZSA-M. The full InChI is InChI=1S/C27H36O4.Na/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);/q;+1/p-1/b15-13+;/t23-,24-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate?
sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate has a molecular weight of 446.56 g/mol, XLogP of 1.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate is sourced from PubChem (CID 45270842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).