(3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H34N2O8 — CID 136624640

IUPAC(3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O)c(-c2nc3ccc(CCCC)cc3c(=O)[nH]2)c1
InChIInChI=1S/C28H34N2O8/c1-3-5-7-15-9-11-19-17(13-15)26(34)30-25(29-19)18-14-16(8-6-4-2)10-12-20(18)37-28-23(33)21(31)22(32)24(38-28)27(35)36/h9-14,21-24,28,31-33H,3-8H2,1-2H3,(H,35,36)(H,29,30,34)/t21?,22-,23?,24?,28+/m0/s1
InChIKeyNASVGAHYOUCWPM-CXIYBNTBSA-N
MW526.59 g/mol
LogP2.55
Rot. Bonds10

About (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 136624640) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID136624640
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name(3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O)c(-c2nc3ccc(CCCC)cc3c(=O)[nH]2)c1
InChIInChI=1S/C28H34N2O8/c1-3-5-7-15-9-11-19-17(13-15)26(34)30-25(29-19)18-14-16(8-6-4-2)10-12-20(18)37-28-23(33)21(31)22(32)24(38-28)27(35)36/h9-14,21-24,28,31-33H,3-8H2,1-2H3,(H,35,36)(H,29,30,34)/t21?,22-,23?,24?,28+/m0/s1
InChIKeyNASVGAHYOUCWPM-CXIYBNTBSA-N
XLogP2.55
TPSA162.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 136624640) is (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O)c(-c2nc3ccc(CCCC)cc3c(=O)[nH]2)c1.
What is the InChIKey of (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NASVGAHYOUCWPM-CXIYBNTBSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-3-5-7-15-9-11-19-17(13-15)26(34)30-25(29-19)18-14-16(8-6-4-2)10-12-20(18)37-28-23(33)21(31)22(32)24(38-28)27(35)36/h9-14,21-24,28,31-33H,3-8H2,1-2H3,(H,35,36)(H,29,30,34)/t21?,22-,23?,24?,28+/m0/s1.
What are the key properties of (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[4-butyl-2-(6-butyl-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 136624640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).