(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

C28H34O8 — CID 70383872

IUPAC(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCCC(Oc1cc2c(cc1C(C)=O)CC[C@H](C(=O)O)O2)Oc1ccc(C(C)=O)c(O)c1CCC
InChIInChI=1S/C28H34O8/c1-5-7-9-26(35-22-13-11-19(16(3)29)27(31)20(22)8-6-2)36-25-15-24-18(14-21(25)17(4)30)10-12-23(34-24)28(32)33/h11,13-15,23,26,31H,5-10,12H2,1-4H3,(H,32,33)/t23-,26?/m1/s1
InChIKeyZPTNHXHGRYTMTO-GEPVFLLWSA-N
MW498.57 g/mol
LogP5.50
Rot. Bonds12

About (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 70383872) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID70383872
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCCC(Oc1cc2c(cc1C(C)=O)CC[C@H](C(=O)O)O2)Oc1ccc(C(C)=O)c(O)c1CCC
InChIInChI=1S/C28H34O8/c1-5-7-9-26(35-22-13-11-19(16(3)29)27(31)20(22)8-6-2)36-25-15-24-18(14-21(25)17(4)30)10-12-23(34-24)28(32)33/h11,13-15,23,26,31H,5-10,12H2,1-4H3,(H,32,33)/t23-,26?/m1/s1
InChIKeyZPTNHXHGRYTMTO-GEPVFLLWSA-N
XLogP5.50
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 70383872) is (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCCC(Oc1cc2c(cc1C(C)=O)CC[C@H](C(=O)O)O2)Oc1ccc(C(C)=O)c(O)c1CCC.
What is the InChIKey of (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is ZPTNHXHGRYTMTO-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H34O8/c1-5-7-9-26(35-22-13-11-19(16(3)29)27(31)20(22)8-6-2)36-25-15-24-18(14-21(25)17(4)30)10-12-23(34-24)28(32)33/h11,13-15,23,26,31H,5-10,12H2,1-4H3,(H,32,33)/t23-,26?/m1/s1.
What are the key properties of (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 498.57 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 70383872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).