sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride

C28H35NaO8 — CID 173014703

IUPACsodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
SMILESCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O.[H-].[Na+]
InChIInChI=1S/C28H34O8.Na.H/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33;;/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33);;/q;+1;-1/t24-;;/m0../s1
InChIKeyPSQOGBVUKJVVEW-ASMAMLKCSA-N
MW522.57 g/mol
LogP2.27
Rot. Bonds13

About sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride

sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride (PubChem CID 173014703) has the molecular formula C28H35NaO8 and a molecular weight of 522.57 g/mol. Its IUPAC name is sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
PubChem CID173014703
Molecular FormulaC28H35NaO8
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Namesodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
SMILESCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O.[H-].[Na+]
InChIInChI=1S/C28H34O8.Na.H/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33;;/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33);;/q;+1;-1/t24-;;/m0../s1
InChIKeyPSQOGBVUKJVVEW-ASMAMLKCSA-N
XLogP2.27
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride?
The IUPAC name of sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride (CID 173014703) is sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride is CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O.[H-].[Na+].
What is the InChIKey of sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride?
The InChIKey is PSQOGBVUKJVVEW-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H34O8.Na.H/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33;;/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33);;/q;+1;-1/t24-;;/m0../s1.
What are the key properties of sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride?
sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride has a molecular weight of 522.57 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride is sourced from PubChem (CID 173014703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).